2-cyclohexylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-cyclohexylethyl (3aR,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-(diethylamino)ethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2,2-dimethylpropyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;phenyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;prop-2-enyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate

C187H258F12N18O30 — CID 157492015

IUPAC2-cyclohexylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-cyclohexylethyl (3aR,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-(diethylamino)ethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2,2-dimethylpropyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;phenyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;prop-2-enyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESC=CCOC(=O)N1C[C@@H]2C[C@@H](CC3CCOCC3OC)C[C@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.CCN(CC)CCOC(=O)N1C[C@@H]2C[C@@H](CC3CCOCC3OC)C[C@]2(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(C(=O)OCC(C)(C)C)C[C@@]2(C(=O)N2CCc3ncc(C)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(C(=O)OCCC3CCCCC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(C(=O)Oc3ccccc3)C[C@@]2(C(=O)N2CCc3ncc(C)cc3C2)C1.CO[C@@H]1COCC[C@@H]1C[C@@H]1C[C@H]2CN(C(=O)OCCC3CCCCC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/2C33H46F3N3O5.C32H46F3N3O5.C31H39N3O5.C30H45N3O5.C28H36F3N3O5/c2*1-42-29-20-43-11-9-24(29)13-23-14-27-19-39(31(41)44-12-8-22-5-3-2-4-6-22)21-32(27,16-23)30(40)38-10-7-28-25(18-38)15-26(17-37-28)33(34,35)36;1-4-36(5-2)11-13-43-30(40)38-19-27-15-22(14-24-9-12-42-20-28(24)41-3)17-31(27,21-38)29(39)37-10-8-23-6-7-26(32(33,34)35)16-25(23)18-37;1-21-12-24-17-33(10-8-27(24)32-16-21)29(35)31-15-22(13-23-9-11-38-19-28(23)37-2)14-25(31)18-34(20-31)30(36)39-26-6-4-3-5-7-26;1-20-10-23-15-32(8-6-25(23)31-14-20)27(34)30-13-21(11-22-7-9-37-17-26(22)36-5)12-24(30)16-33(18-30)28(35)38-19-29(2,3)4;1-3-7-39-26(36)34-15-22-10-18(9-19-5-8-38-16-24(19)37-2)12-27(22,17-34)25(35)33-6-4-23-20(14-33)11-21(13-32-23)28(29,30)31/h2*15,17,22-24,27,29H,2-14,16,18-21H2,1H3;6-7,16,22,24,27-28H,4-5,8-15,17-21H2,1-3H3;3-7,12,16,22-23,25,28H,8-11,13-15,17-20H2,1-2H3;10,14,21-22,24,26H,6-9,11-13,15-19H2,1-5H3;3,11,13,18-19,22,24H,1,4-10,12,14-17H2,2H3/t23-,24?,27+,29?,32+;23-,24-,27+,29-,32+;22-,24?,27+,28?,31+;22-,23?,25+,28?,31+;21-,22?,24+,26?,30+;18-,19?,22+,24?,27+/m111111/s1
InChIKeyBXJUFHUNAVGSGL-DGSXXJJDSA-N
MW3466.19 g/mol
LogP29.11
Rot. Bonds39

About 2-cyclohexylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-cyclohexylethyl (3aR,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-(diethylamino)ethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2,2-dimethylpropyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;phenyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;prop-2-enyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate

2-cyclohexylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-cyclohexylethyl (3aR,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-(diethylamino)ethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2,2-dimethylpropyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;phenyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;prop-2-enyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (PubChem CID 157492015) has the molecular formula C187H258F12N18O30 and a molecular weight of 3466.19 g/mol. Its IUPAC name is 2-cyclohexylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-cyclohexylethyl (3aR,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-(diethylamino)ethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2,2-dimethylpropyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;phenyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;prop-2-enyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Name2-cyclohexylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-cyclohexylethyl (3aR,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-(diethylamino)ethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2,2-dimethylpropyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;phenyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;prop-2-enyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
PubChem CID157492015
Molecular FormulaC187H258F12N18O30
Molecular Weight3466.19 g/mol
Exact Mass3463.90
IUPAC Name2-cyclohexylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-cyclohexylethyl (3aR,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-(diethylamino)ethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2,2-dimethylpropyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;phenyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;prop-2-enyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESC=CCOC(=O)N1C[C@@H]2C[C@@H](CC3CCOCC3OC)C[C@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.CCN(CC)CCOC(=O)N1C[C@@H]2C[C@@H](CC3CCOCC3OC)C[C@]2(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(C(=O)OCC(C)(C)C)C[C@@]2(C(=O)N2CCc3ncc(C)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(C(=O)OCCC3CCCCC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(C(=O)Oc3ccccc3)C[C@@]2(C(=O)N2CCc3ncc(C)cc3C2)C1.CO[C@@H]1COCC[C@@H]1C[C@@H]1C[C@H]2CN(C(=O)OCCC3CCCCC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/2C33H46F3N3O5.C32H46F3N3O5.C31H39N3O5.C30H45N3O5.C28H36F3N3O5/c2*1-42-29-20-43-11-9-24(29)13-23-14-27-19-39(31(41)44-12-8-22-5-3-2-4-6-22)21-32(27,16-23)30(40)38-10-7-28-25(18-38)15-26(17-37-28)33(34,35)36;1-4-36(5-2)11-13-43-30(40)38-19-27-15-22(14-24-9-12-42-20-28(24)41-3)17-31(27,21-38)29(39)37-10-8-23-6-7-26(32(33,34)35)16-25(23)18-37;1-21-12-24-17-33(10-8-27(24)32-16-21)29(35)31-15-22(13-23-9-11-38-19-28(23)37-2)14-25(31)18-34(20-31)30(36)39-26-6-4-3-5-7-26;1-20-10-23-15-32(8-6-25(23)31-14-20)27(34)30-13-21(11-22-7-9-37-17-26(22)36-5)12-24(30)16-33(18-30)28(35)38-19-29(2,3)4;1-3-7-39-26(36)34-15-22-10-18(9-19-5-8-38-16-24(19)37-2)12-27(22,17-34)25(35)33-6-4-23-20(14-33)11-21(13-32-23)28(29,30)31/h2*15,17,22-24,27,29H,2-14,16,18-21H2,1H3;6-7,16,22,24,27-28H,4-5,8-15,17-21H2,1-3H3;3-7,12,16,22-23,25,28H,8-11,13-15,17-20H2,1-2H3;10,14,21-22,24,26H,6-9,11-13,15-19H2,1-5H3;3,11,13,18-19,22,24H,1,4-10,12,14-17H2,2H3/t23-,24?,27+,29?,32+;23-,24-,27+,29-,32+;22-,24?,27+,28?,31+;22-,23?,25+,28?,31+;21-,22?,24+,26?,30+;18-,19?,22+,24?,27+/m111111/s1
InChIKeyBXJUFHUNAVGSGL-DGSXXJJDSA-N
XLogP29.11
TPSA477.55 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds39
Heavy Atoms247
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003466.19
LogP ≤ 529.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Analyze 2-cyclohexylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-cyclohexylethyl (3aR,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-(diethylamino)ethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2,2-dimethylpropyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;phenyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;prop-2-enyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-cyclohexylethyl (3aR,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-(diethylamino)ethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2,2-dimethylpropyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;phenyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;prop-2-enyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of 2-cyclohexylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-cyclohexylethyl (3aR,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-(diethylamino)ethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2,2-dimethylpropyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;phenyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;prop-2-enyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (CID 157492015) is 2-cyclohexylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-cyclohexylethyl (3aR,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-(diethylamino)ethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2,2-dimethylpropyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;phenyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;prop-2-enyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for 2-cyclohexylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-cyclohexylethyl (3aR,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-(diethylamino)ethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2,2-dimethylpropyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;phenyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;prop-2-enyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for 2-cyclohexylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-cyclohexylethyl (3aR,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-(diethylamino)ethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2,2-dimethylpropyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;phenyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;prop-2-enyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is C=CCOC(=O)N1C[C@@H]2C[C@@H](CC3CCOCC3OC)C[C@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.CCN(CC)CCOC(=O)N1C[C@@H]2C[C@@H](CC3CCOCC3OC)C[C@]2(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(C(=O)OCC(C)(C)C)C[C@@]2(C(=O)N2CCc3ncc(C)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(C(=O)OCCC3CCCCC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(C(=O)Oc3ccccc3)C[C@@]2(C(=O)N2CCc3ncc(C)cc3C2)C1.CO[C@@H]1COCC[C@@H]1C[C@@H]1C[C@H]2CN(C(=O)OCCC3CCCCC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.
What is the InChIKey of 2-cyclohexylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-cyclohexylethyl (3aR,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-(diethylamino)ethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2,2-dimethylpropyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;phenyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;prop-2-enyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is BXJUFHUNAVGSGL-DGSXXJJDSA-N. The full InChI is InChI=1S/2C33H46F3N3O5.C32H46F3N3O5.C31H39N3O5.C30H45N3O5.C28H36F3N3O5/c2*1-42-29-20-43-11-9-24(29)13-23-14-27-19-39(31(41)44-12-8-22-5-3-2-4-6-22)21-32(27,16-23)30(40)38-10-7-28-25(18-38)15-26(17-37-28)33(34,35)36;1-4-36(5-2)11-13-43-30(40)38-19-27-15-22(14-24-9-12-42-20-28(24)41-3)17-31(27,21-38)29(39)37-10-8-23-6-7-26(32(33,34)35)16-25(23)18-37;1-21-12-24-17-33(10-8-27(24)32-16-21)29(35)31-15-22(13-23-9-11-38-19-28(23)37-2)14-25(31)18-34(20-31)30(36)39-26-6-4-3-5-7-26;1-20-10-23-15-32(8-6-25(23)31-14-20)27(34)30-13-21(11-22-7-9-37-17-26(22)36-5)12-24(30)16-33(18-30)28(35)38-19-29(2,3)4;1-3-7-39-26(36)34-15-22-10-18(9-19-5-8-38-16-24(19)37-2)12-27(22,17-34)25(35)33-6-4-23-20(14-33)11-21(13-32-23)28(29,30)31/h2*15,17,22-24,27,29H,2-14,16,18-21H2,1H3;6-7,16,22,24,27-28H,4-5,8-15,17-21H2,1-3H3;3-7,12,16,22-23,25,28H,8-11,13-15,17-20H2,1-2H3;10,14,21-22,24,26H,6-9,11-13,15-19H2,1-5H3;3,11,13,18-19,22,24H,1,4-10,12,14-17H2,2H3/t23-,24?,27+,29?,32+;23-,24-,27+,29-,32+;22-,24?,27+,28?,31+;22-,23?,25+,28?,31+;21-,22?,24+,26?,30+;18-,19?,22+,24?,27+/m111111/s1.
What are the key properties of 2-cyclohexylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-cyclohexylethyl (3aR,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-(diethylamino)ethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2,2-dimethylpropyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;phenyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;prop-2-enyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
2-cyclohexylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-cyclohexylethyl (3aR,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-(diethylamino)ethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2,2-dimethylpropyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;phenyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;prop-2-enyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 3466.19 g/mol, XLogP of 29.11, 39 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-cyclohexylethyl (3aR,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-(diethylamino)ethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2,2-dimethylpropyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;phenyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;prop-2-enyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 157492015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).