5-[3-[2-chloro-3-[(7S)-7-[(5R)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione

C40H43ClN8O5 — CID 177215022

About 5-[3-[2-chloro-3-[(7S)-7-[(5R)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-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)-7-[(5R)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-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 177215022) has the molecular formula C40H43ClN8O5 and a molecular weight of 751.29 g/mol. Its IUPAC name is 5-[3-[2-chloro-3-[(7S)-7-[(5R)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-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)-7-[(5R)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-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: 177215022
• Molecular Formula: C40H43ClN8O5
• Molecular Weight: 751.29 g/mol
• Exact Mass: 750.30
• IUPAC Name: 5-[3-[2-chloro-3-[(7S)-7-[(5R)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4nc(C)cc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)cc2c1[C@@H](N1CC[C@]3(CN(CCO)C(=O)N3)C1)CC2
• InChI: InChI=1S/C40H43ClN8O5/c1-22-18-31-33(37(51)47(4)39(53)46(31)3)35(42-22)43-28-11-7-8-25(23(28)2)26-9-6-10-27(34(26)41)29-19-24-12-13-30(32(24)36(44-29)54-5)48-15-14-40(20-48)21-49(16-17-50)38(52)45-40/h6-11,18-19,30,50H,12-17,20-21H2,1-5H3,(H,42,43)(H,45,52)/t30-,40+/m0/s1
• InChIKey: LLKXQJNIFJKRJB-KSXAPKRDSA-N
• XLogP: 4.83
• TPSA: 146.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.29
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-chloro-3-[(7S)-7-[(5R)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-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)-7-[(5R)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione (CID 177215022) is 5-[3-[2-chloro-3-[(7S)-7-[(5R)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-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)-7-[(5R)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-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)-7-[(5R)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione is COc1nc(-c2cccc(-c3cccc(Nc4nc(C)cc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)cc2c1[C@@H](N1CC[C@]3(CN(CCO)C(=O)N3)C1)CC2.

What is the InChIKey of 5-[3-[2-chloro-3-[(7S)-7-[(5R)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-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 LLKXQJNIFJKRJB-KSXAPKRDSA-N. The full InChI is InChI=1S/C40H43ClN8O5/c1-22-18-31-33(37(51)47(4)39(53)46(31)3)35(42-22)43-28-11-7-8-25(23(28)2)26-9-6-10-27(34(26)41)29-19-24-12-13-30(32(24)36(44-29)54-5)48-15-14-40(20-48)21-49(16-17-50)38(52)45-40/h6-11,18-19,30,50H,12-17,20-21H2,1-5H3,(H,42,43)(H,45,52)/t30-,40+/m0/s1.

What are the key properties of 5-[3-[2-chloro-3-[(7S)-7-[(5R)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-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)-7-[(5R)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-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 751.29 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-chloro-3-[(7S)-7-[(5R)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-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 177215022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).