5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-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]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione

C42H47ClN8O5 — CID 177215699

About 5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-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]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione

5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-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]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione (PubChem CID 177215699) has the molecular formula C42H47ClN8O5 and a molecular weight of 779.34 g/mol. Its IUPAC name is 5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-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]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-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]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione
• PubChem CID: 177215699
• Molecular Formula: C42H47ClN8O5
• Molecular Weight: 779.34 g/mol
• Exact Mass: 778.34
• IUPAC Name: 5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-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]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione
• SMILES: COCCN1CC[C@@]2(CCN([C@H]3CCc4cc(-c5cccc(-c6cccc(Nc7nc(C)cc8c7c(=O)n(C)c(=O)n8C)c6C)c5Cl)nc(OC)c43)C2)NC1=O
• InChI: InChI=1S/C42H47ClN8O5/c1-24-21-33-35(39(52)49(4)41(54)48(33)3)37(44-24)45-30-12-8-9-27(25(30)2)28-10-7-11-29(36(28)43)31-22-26-13-14-32(34(26)38(46-31)56-6)51-18-16-42(23-51)15-17-50(19-20-55-5)40(53)47-42/h7-12,21-22,32H,13-20,23H2,1-6H3,(H,44,45)(H,47,53)/t32-,42-/m0/s1
• InChIKey: QDEUAWZOYILFIJ-QGDVVULKSA-N
• XLogP: 5.88
• TPSA: 135.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.34
LogP ≤ 5	5.88
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-[(5R)-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]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione?

The IUPAC name of 5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-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]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione (CID 177215699) is 5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-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]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-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]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-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]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione is COCCN1CC[C@@]2(CCN([C@H]3CCc4cc(-c5cccc(-c6cccc(Nc7nc(C)cc8c7c(=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-[(5R)-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]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione?

The InChIKey is QDEUAWZOYILFIJ-QGDVVULKSA-N. The full InChI is InChI=1S/C42H47ClN8O5/c1-24-21-33-35(39(52)49(4)41(54)48(33)3)37(44-24)45-30-12-8-9-27(25(30)2)28-10-7-11-29(36(28)43)31-22-26-13-14-32(34(26)38(46-31)56-6)51-18-16-42(23-51)15-17-50(19-20-55-5)40(53)47-42/h7-12,21-22,32H,13-20,23H2,1-6H3,(H,44,45)(H,47,53)/t32-,42-/m0/s1.

What are the key properties of 5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-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]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione?

5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-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]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione has a molecular weight of 779.34 g/mol, XLogP of 5.88, 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-[(5R)-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]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 177215699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).