ethyl (1R,5S)-3-[(7S)-3-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl)amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

C39H39ClN6O5 — CID 177214349

About ethyl (1R,5S)-3-[(7S)-3-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl)amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

ethyl (1R,5S)-3-[(7S)-3-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl)amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 177214349) has the molecular formula C39H39ClN6O5 and a molecular weight of 707.23 g/mol. Its IUPAC name is ethyl (1R,5S)-3-[(7S)-3-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl)amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (1R,5S)-3-[(7S)-3-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl)amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
• PubChem CID: 177214349
• Molecular Formula: C39H39ClN6O5
• Molecular Weight: 707.23 g/mol
• Exact Mass: 706.27
• IUPAC Name: ethyl (1R,5S)-3-[(7S)-3-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl)amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
• SMILES: CCOC(=O)C1[C@H]2CN([C@H]3CCc4cc(-c5cccc(-c6cccc(Nc7nccc8c7c(=O)n(C)c(=O)n8C)c6C)c5Cl)nc(OC)c43)C[C@@H]12
• InChI: InChI=1S/C39H39ClN6O5/c1-6-51-38(48)32-25-18-46(19-26(25)32)30-14-13-21-17-28(43-36(50-5)31(21)30)24-11-7-10-23(34(24)40)22-9-8-12-27(20(22)2)42-35-33-29(15-16-41-35)44(3)39(49)45(4)37(33)47/h7-12,15-17,25-26,30,32H,6,13-14,18-19H2,1-5H3,(H,41,42)/t25-,26+,30-,32?/m0/s1
• InChIKey: GMCKWKGKTAOSHN-RSWFCBEESA-N
• XLogP: 5.80
• TPSA: 120.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.23
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S)-3-[(7S)-3-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl)amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?

The IUPAC name of ethyl (1R,5S)-3-[(7S)-3-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl)amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 177214349) is ethyl (1R,5S)-3-[(7S)-3-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl)amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.

What is the SMILES notation for ethyl (1R,5S)-3-[(7S)-3-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl)amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?

The canonical SMILES for ethyl (1R,5S)-3-[(7S)-3-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl)amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)C1[C@H]2CN([C@H]3CCc4cc(-c5cccc(-c6cccc(Nc7nccc8c7c(=O)n(C)c(=O)n8C)c6C)c5Cl)nc(OC)c43)C[C@@H]12.

What is the InChIKey of ethyl (1R,5S)-3-[(7S)-3-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl)amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?

The InChIKey is GMCKWKGKTAOSHN-RSWFCBEESA-N. The full InChI is InChI=1S/C39H39ClN6O5/c1-6-51-38(48)32-25-18-46(19-26(25)32)30-14-13-21-17-28(43-36(50-5)31(21)30)24-11-7-10-23(34(24)40)22-9-8-12-27(20(22)2)42-35-33-29(15-16-41-35)44(3)39(49)45(4)37(33)47/h7-12,15-17,25-26,30,32H,6,13-14,18-19H2,1-5H3,(H,41,42)/t25-,26+,30-,32?/m0/s1.

What are the key properties of ethyl (1R,5S)-3-[(7S)-3-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl)amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?

ethyl (1R,5S)-3-[(7S)-3-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl)amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 707.23 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R,5S)-3-[(7S)-3-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl)amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 177214349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).