6-[(2-chloroquinolin-3-yl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C23H25ClN4O — CID 135862187

About 6-[(2-chloroquinolin-3-yl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(2-chloroquinolin-3-yl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135862187) has the molecular formula C23H25ClN4O and a molecular weight of 408.93 g/mol. Its IUPAC name is 6-[(2-chloroquinolin-3-yl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(2-chloroquinolin-3-yl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135862187
• Molecular Formula: C23H25ClN4O
• Molecular Weight: 408.93 g/mol
• Exact Mass: 408.17
• IUPAC Name: 6-[(2-chloroquinolin-3-yl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: O=c1[nH]c(C2CCCCC2)nc2c1CN(Cc1cc3ccccc3nc1Cl)CC2
• InChI: InChI=1S/C23H25ClN4O/c24-21-17(12-16-8-4-5-9-19(16)25-21)13-28-11-10-20-18(14-28)23(29)27-22(26-20)15-6-2-1-3-7-15/h4-5,8-9,12,15H,1-3,6-7,10-11,13-14H2,(H,26,27,29)
• InChIKey: BFAIBWPTIRYXFG-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.93
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloroquinolin-3-yl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-[(2-chloroquinolin-3-yl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135862187) is 6-[(2-chloroquinolin-3-yl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-[(2-chloroquinolin-3-yl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 6-[(2-chloroquinolin-3-yl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(C2CCCCC2)nc2c1CN(Cc1cc3ccccc3nc1Cl)CC2.

What is the InChIKey of 6-[(2-chloroquinolin-3-yl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is BFAIBWPTIRYXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O/c24-21-17(12-16-8-4-5-9-19(16)25-21)13-28-11-10-20-18(14-28)23(29)27-22(26-20)15-6-2-1-3-7-15/h4-5,8-9,12,15H,1-3,6-7,10-11,13-14H2,(H,26,27,29).

What are the key properties of 6-[(2-chloroquinolin-3-yl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

6-[(2-chloroquinolin-3-yl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 408.93 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-chloroquinolin-3-yl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135862187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).