5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;5-(methylaminomethyl)pyrrolidin-2-one

C37H40ClN7O4 — CID 177215826

About 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;5-(methylaminomethyl)pyrrolidin-2-one

5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;5-(methylaminomethyl)pyrrolidin-2-one (PubChem CID 177215826) has the molecular formula C37H40ClN7O4 and a molecular weight of 682.23 g/mol. Its IUPAC name is 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;5-(methylaminomethyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;5-(methylaminomethyl)pyrrolidin-2-one
• PubChem CID: 177215826
• Molecular Formula: C37H40ClN7O4
• Molecular Weight: 682.23 g/mol
• Exact Mass: 681.28
• IUPAC Name: 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;5-(methylaminomethyl)pyrrolidin-2-one
• SMILES: CNCC1CCC(=O)N1.COc1nc(-c2cccc(-c3cccc(Nc4nccc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)cc2c1CCC2
• InChI: InChI=1S/C31H28ClN5O3.C6H12N2O/c1-17-19(21-11-6-12-22(27(21)32)24-16-18-8-5-10-20(18)29(35-24)40-4)9-7-13-23(17)34-28-26-25(14-15-33-28)36(2)31(39)37(3)30(26)38;1-7-4-5-2-3-6(9)8-5/h6-7,9,11-16H,5,8,10H2,1-4H3,(H,33,34);5,7H,2-4H2,1H3,(H,8,9)
• InChIKey: JHVQZWPSBHYMCE-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 132.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.23
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;5-(methylaminomethyl)pyrrolidin-2-one?

The IUPAC name of 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;5-(methylaminomethyl)pyrrolidin-2-one (CID 177215826) is 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;5-(methylaminomethyl)pyrrolidin-2-one.

What is the SMILES notation for 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;5-(methylaminomethyl)pyrrolidin-2-one?

The canonical SMILES for 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;5-(methylaminomethyl)pyrrolidin-2-one is CNCC1CCC(=O)N1.COc1nc(-c2cccc(-c3cccc(Nc4nccc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)cc2c1CCC2.

What is the InChIKey of 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;5-(methylaminomethyl)pyrrolidin-2-one?

The InChIKey is JHVQZWPSBHYMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN5O3.C6H12N2O/c1-17-19(21-11-6-12-22(27(21)32)24-16-18-8-5-10-20(18)29(35-24)40-4)9-7-13-23(17)34-28-26-25(14-15-33-28)36(2)31(39)37(3)30(26)38;1-7-4-5-2-3-6(9)8-5/h6-7,9,11-16H,5,8,10H2,1-4H3,(H,33,34);5,7H,2-4H2,1H3,(H,8,9).

What are the key properties of 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;5-(methylaminomethyl)pyrrolidin-2-one?

5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;5-(methylaminomethyl)pyrrolidin-2-one has a molecular weight of 682.23 g/mol, XLogP of 5.05, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;5-(methylaminomethyl)pyrrolidin-2-one is sourced from PubChem (CID 177215826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).