4-[(6R)-2-(azepan-1-yl)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide

C29H31Cl2N5O3 — CID 155113712

About 4-[(6R)-2-(azepan-1-yl)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide

4-[(6R)-2-(azepan-1-yl)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (PubChem CID 155113712) has the molecular formula C29H31Cl2N5O3 and a molecular weight of 568.51 g/mol. Its IUPAC name is 4-[(6R)-2-(azepan-1-yl)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[(6R)-2-(azepan-1-yl)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
• PubChem CID: 155113712
• Molecular Formula: C29H31Cl2N5O3
• Molecular Weight: 568.51 g/mol
• Exact Mass: 567.18
• IUPAC Name: 4-[(6R)-2-(azepan-1-yl)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(-n2c(N3CCCCCC3)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1
• InChI: InChI=1S/C29H31Cl2N5O3/c1-18-15-22-25(17-35(18)27(38)20-9-12-23(30)24(31)16-20)33-29(34-13-5-3-4-6-14-34)36(28(22)39)21-10-7-19(8-11-21)26(37)32-2/h7-12,16,18H,3-6,13-15,17H2,1-2H3,(H,32,37)/t18-/m1/s1
• InChIKey: ZSFNRQKRJXAELM-GOSISDBHSA-N
• XLogP: 4.87
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.51
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-2-(azepan-1-yl)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

The IUPAC name of 4-[(6R)-2-(azepan-1-yl)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (CID 155113712) is 4-[(6R)-2-(azepan-1-yl)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.

What is the SMILES notation for 4-[(6R)-2-(azepan-1-yl)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

The canonical SMILES for 4-[(6R)-2-(azepan-1-yl)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is CNC(=O)c1ccc(-n2c(N3CCCCCC3)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1.

What is the InChIKey of 4-[(6R)-2-(azepan-1-yl)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

The InChIKey is ZSFNRQKRJXAELM-GOSISDBHSA-N. The full InChI is InChI=1S/C29H31Cl2N5O3/c1-18-15-22-25(17-35(18)27(38)20-9-12-23(30)24(31)16-20)33-29(34-13-5-3-4-6-14-34)36(28(22)39)21-10-7-19(8-11-21)26(37)32-2/h7-12,16,18H,3-6,13-15,17H2,1-2H3,(H,32,37)/t18-/m1/s1.

What are the key properties of 4-[(6R)-2-(azepan-1-yl)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

4-[(6R)-2-(azepan-1-yl)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide has a molecular weight of 568.51 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6R)-2-(azepan-1-yl)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is sourced from PubChem (CID 155113712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).