5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione

C41H45ClN8O5 — CID 177216554

About 5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione

5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione (PubChem CID 177216554) has the molecular formula C41H45ClN8O5 and a molecular weight of 765.32 g/mol. Its IUPAC name is 5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione
• PubChem CID: 177216554
• Molecular Formula: C41H45ClN8O5
• Molecular Weight: 765.32 g/mol
• Exact Mass: 764.32
• IUPAC Name: 5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione
• SMILES: COCCN1CC[C@]2(CCN([C@H]3CCc4cc(-c5cccc(-c6cccc(Nc7nccc8c7c(=O)n(C)c(=O)n8C)c6C)c5Cl)nc(OC)c43)C2)NC1=O
• InChI: InChI=1S/C41H45ClN8O5/c1-24-26(8-7-11-29(24)44-36-34-31(14-17-43-36)47(2)40(53)48(3)38(34)51)27-9-6-10-28(35(27)42)30-22-25-12-13-32(33(25)37(45-30)55-5)50-19-16-41(23-50)15-18-49(20-21-54-4)39(52)46-41/h6-11,14,17,22,32H,12-13,15-16,18-21,23H2,1-5H3,(H,43,44)(H,46,52)/t32-,41+/m0/s1
• InChIKey: KGMACRUWLPIHLJ-ANPIQPAYSA-N
• XLogP: 5.57
• TPSA: 135.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.32
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione?

The IUPAC name of 5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione (CID 177216554) is 5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione is COCCN1CC[C@]2(CCN([C@H]3CCc4cc(-c5cccc(-c6cccc(Nc7nccc8c7c(=O)n(C)c(=O)n8C)c6C)c5Cl)nc(OC)c43)C2)NC1=O.

What is the InChIKey of 5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione?

The InChIKey is KGMACRUWLPIHLJ-ANPIQPAYSA-N. The full InChI is InChI=1S/C41H45ClN8O5/c1-24-26(8-7-11-29(24)44-36-34-31(14-17-43-36)47(2)40(53)48(3)38(34)51)27-9-6-10-28(35(27)42)30-22-25-12-13-32(33(25)37(45-30)55-5)50-19-16-41(23-50)15-18-49(20-21-54-4)39(52)46-41/h6-11,14,17,22,32H,12-13,15-16,18-21,23H2,1-5H3,(H,43,44)(H,46,52)/t32-,41+/m0/s1.

What are the key properties of 5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione?

5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione has a molecular weight of 765.32 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 177216554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).