[(3aS,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

C24H31F3N2O4 — CID 159338756

IUPAC[(3aS,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1CC1C[C@H]2OCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C24H31F3N2O4/c1-31-20-14-32-6-3-16(20)8-15-9-21-23(11-15,4-7-33-21)22(30)29-5-2-19-17(13-29)10-18(12-28-19)24(25,26)27/h10,12,15-16,20-21H,2-9,11,13-14H2,1H3/t15?,16-,20-,21-,23-/m1/s1
InChIKeyLFWJIRCNXDWRSC-JPZJDXNSSA-N
MW468.52 g/mol
LogP3.61
Rot. Bonds4

About [(3aS,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

[(3aS,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (PubChem CID 159338756) has the molecular formula C24H31F3N2O4 and a molecular weight of 468.52 g/mol. Its IUPAC name is [(3aS,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.

Molecular Properties

Compound Name[(3aS,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
PubChem CID159338756
Molecular FormulaC24H31F3N2O4
Molecular Weight468.52 g/mol
Exact Mass468.22
IUPAC Name[(3aS,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1CC1C[C@H]2OCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C24H31F3N2O4/c1-31-20-14-32-6-3-16(20)8-15-9-21-23(11-15,4-7-33-21)22(30)29-5-2-19-17(13-29)10-18(12-28-19)24(25,26)27/h10,12,15-16,20-21H,2-9,11,13-14H2,1H3/t15?,16-,20-,21-,23-/m1/s1
InChIKeyLFWJIRCNXDWRSC-JPZJDXNSSA-N
XLogP3.61
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aS,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone with MolForge

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Related Compounds

[(3aS,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 152820014
[(3aS,5S,6aR)-5-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 71768689
[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(morpholine-4-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 158961192
1-[(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]pyrrol-2-yl]prop-2-yn-1-one
CID 159418475
[(3aR,5S,6aR)-2-benzyl-5-[(3-methoxyoxan-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 157327618
[(3aS,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone
CID 160762523
[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(3-phenylpropanethioyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 147205313
(3-methylphenyl)methyl (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 161156399
[(2S,3aR,6aR)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 144510630
1-[(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]pyrrol-2-yl]propan-1-one
CID 157443596
[5-[(3-methoxyoxan-4-yl)amino]-2-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 86767124
(3aS,4R,5R,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-4-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 146811716

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The IUPAC name of [(3aS,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (CID 159338756) is [(3aS,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.
What is the SMILES notation for [(3aS,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The canonical SMILES for [(3aS,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is CO[C@@H]1COCC[C@@H]1CC1C[C@H]2OCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.
What is the InChIKey of [(3aS,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The InChIKey is LFWJIRCNXDWRSC-JPZJDXNSSA-N. The full InChI is InChI=1S/C24H31F3N2O4/c1-31-20-14-32-6-3-16(20)8-15-9-21-23(11-15,4-7-33-21)22(30)29-5-2-19-17(13-29)10-18(12-28-19)24(25,26)27/h10,12,15-16,20-21H,2-9,11,13-14H2,1H3/t15?,16-,20-,21-,23-/m1/s1.
What are the key properties of [(3aS,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
[(3aS,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone has a molecular weight of 468.52 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is sourced from PubChem (CID 159338756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).