(4-methoxyphenyl)methyl (3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate

C32H39F3N4O6 — CID 72946983

IUPAC(4-methoxyphenyl)methyl (3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESCOc1ccc(COC(=O)N2C[C@@H]3C[C@@H](NC4CCOCC4OC)C[C@]3(C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)C2)cc1
InChIInChI=1S/C32H39F3N4O6/c1-42-25-5-3-20(4-6-25)17-45-30(41)39-16-23-12-24(37-27-8-10-44-18-28(27)43-2)13-31(23,19-39)29(40)38-9-7-26-21(15-38)11-22(14-36-26)32(33,34)35/h3-6,11,14,23-24,27-28,37H,7-10,12-13,15-19H2,1-2H3/t23-,24+,27?,28?,31-/m0/s1
InChIKeyLQSXQVTWKCMTBT-JMCDOJGOSA-N
MW632.68 g/mol
LogP3.80
Rot. Bonds7

About (4-methoxyphenyl)methyl (3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate

(4-methoxyphenyl)methyl (3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-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 72946983) has the molecular formula C32H39F3N4O6 and a molecular weight of 632.68 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-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 Name(4-methoxyphenyl)methyl (3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
PubChem CID72946983
Molecular FormulaC32H39F3N4O6
Molecular Weight632.68 g/mol
Exact Mass632.28
IUPAC Name(4-methoxyphenyl)methyl (3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESCOc1ccc(COC(=O)N2C[C@@H]3C[C@@H](NC4CCOCC4OC)C[C@]3(C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)C2)cc1
InChIInChI=1S/C32H39F3N4O6/c1-42-25-5-3-20(4-6-25)17-45-30(41)39-16-23-12-24(37-27-8-10-44-18-28(27)43-2)13-31(23,19-39)29(40)38-9-7-26-21(15-38)11-22(14-36-26)32(33,34)35/h3-6,11,14,23-24,27-28,37H,7-10,12-13,15-19H2,1-2H3/t23-,24+,27?,28?,31-/m0/s1
InChIKeyLQSXQVTWKCMTBT-JMCDOJGOSA-N
XLogP3.80
TPSA102.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.68
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4-methoxyphenyl)methyl (3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-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 (4-methoxyphenyl)methyl (3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-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 (4-methoxyphenyl)methyl (3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (CID 72946983) is (4-methoxyphenyl)methyl (3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-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 (4-methoxyphenyl)methyl (3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-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 (4-methoxyphenyl)methyl (3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is COc1ccc(COC(=O)N2C[C@@H]3C[C@@H](NC4CCOCC4OC)C[C@]3(C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)C2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-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 LQSXQVTWKCMTBT-JMCDOJGOSA-N. The full InChI is InChI=1S/C32H39F3N4O6/c1-42-25-5-3-20(4-6-25)17-45-30(41)39-16-23-12-24(37-27-8-10-44-18-28(27)43-2)13-31(23,19-39)29(40)38-9-7-26-21(15-38)11-22(14-36-26)32(33,34)35/h3-6,11,14,23-24,27-28,37H,7-10,12-13,15-19H2,1-2H3/t23-,24+,27?,28?,31-/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl (3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
(4-methoxyphenyl)methyl (3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-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 632.68 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-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 72946983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).