3-(cyclopropylmethylamino)-5-(4-methylcyclohexyl)-8-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one

C32H39N7O — CID 166723890

About 3-(cyclopropylmethylamino)-5-(4-methylcyclohexyl)-8-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one

3-(cyclopropylmethylamino)-5-(4-methylcyclohexyl)-8-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one (PubChem CID 166723890) has the molecular formula C32H39N7O and a molecular weight of 537.71 g/mol. Its IUPAC name is 3-(cyclopropylmethylamino)-5-(4-methylcyclohexyl)-8-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one.

Molecular Properties

• Compound Name: 3-(cyclopropylmethylamino)-5-(4-methylcyclohexyl)-8-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
• PubChem CID: 166723890
• Molecular Formula: C32H39N7O
• Molecular Weight: 537.71 g/mol
• Exact Mass: 537.32
• IUPAC Name: 3-(cyclopropylmethylamino)-5-(4-methylcyclohexyl)-8-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
• SMILES: CC1CCC(n2c(=O)c3cc(CN4CCN(c5ccncc5)CC4)ccc3c3cnc(NCC4CC4)nc32)CC1
• InChI: InChI=1S/C32H39N7O/c1-22-2-7-26(8-3-22)39-30-29(20-35-32(36-30)34-19-23-4-5-23)27-9-6-24(18-28(27)31(39)40)21-37-14-16-38(17-15-37)25-10-12-33-13-11-25/h6,9-13,18,20,22-23,26H,2-5,7-8,14-17,19,21H2,1H3,(H,34,35,36)
• InChIKey: HEVSIUBGKHOEIW-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.71
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethylamino)-5-(4-methylcyclohexyl)-8-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one?

The IUPAC name of 3-(cyclopropylmethylamino)-5-(4-methylcyclohexyl)-8-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one (CID 166723890) is 3-(cyclopropylmethylamino)-5-(4-methylcyclohexyl)-8-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one.

What is the SMILES notation for 3-(cyclopropylmethylamino)-5-(4-methylcyclohexyl)-8-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one?

The canonical SMILES for 3-(cyclopropylmethylamino)-5-(4-methylcyclohexyl)-8-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one is CC1CCC(n2c(=O)c3cc(CN4CCN(c5ccncc5)CC4)ccc3c3cnc(NCC4CC4)nc32)CC1.

What is the InChIKey of 3-(cyclopropylmethylamino)-5-(4-methylcyclohexyl)-8-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one?

The InChIKey is HEVSIUBGKHOEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O/c1-22-2-7-26(8-3-22)39-30-29(20-35-32(36-30)34-19-23-4-5-23)27-9-6-24(18-28(27)31(39)40)21-37-14-16-38(17-15-37)25-10-12-33-13-11-25/h6,9-13,18,20,22-23,26H,2-5,7-8,14-17,19,21H2,1H3,(H,34,35,36).

What are the key properties of 3-(cyclopropylmethylamino)-5-(4-methylcyclohexyl)-8-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one?

3-(cyclopropylmethylamino)-5-(4-methylcyclohexyl)-8-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one has a molecular weight of 537.71 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclopropylmethylamino)-5-(4-methylcyclohexyl)-8-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one is sourced from PubChem (CID 166723890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).