8-[(4-hydroxycyclohexyl)amino]-3-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2H-isoquinolin-1-one

C29H38N4O3 — CID 148811388

About 8-[(4-hydroxycyclohexyl)amino]-3-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2H-isoquinolin-1-one

8-[(4-hydroxycyclohexyl)amino]-3-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2H-isoquinolin-1-one (PubChem CID 148811388) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is 8-[(4-hydroxycyclohexyl)amino]-3-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 8-[(4-hydroxycyclohexyl)amino]-3-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2H-isoquinolin-1-one
• PubChem CID: 148811388
• Molecular Formula: C29H38N4O3
• Molecular Weight: 490.65 g/mol
• Exact Mass: 490.29
• IUPAC Name: 8-[(4-hydroxycyclohexyl)amino]-3-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2H-isoquinolin-1-one
• SMILES: Cc1nn(-c2cc(NC3CCC(O)CC3)c3c(=O)[nH]c(CC(C)C)cc3c2)c2c1C(=O)CC(C)(C)C2
• InChI: InChI=1S/C29H38N4O3/c1-16(2)10-20-11-18-12-21(33-24-14-29(4,5)15-25(35)26(24)17(3)32-33)13-23(27(18)28(36)31-20)30-19-6-8-22(34)9-7-19/h11-13,16,19,22,30,34H,6-10,14-15H2,1-5H3,(H,31,36)
• InChIKey: OPZDAKPINHFRBW-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 100.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.65
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[(4-hydroxycyclohexyl)amino]-3-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2H-isoquinolin-1-one?

The IUPAC name of 8-[(4-hydroxycyclohexyl)amino]-3-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2H-isoquinolin-1-one (CID 148811388) is 8-[(4-hydroxycyclohexyl)amino]-3-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2H-isoquinolin-1-one.

What is the SMILES notation for 8-[(4-hydroxycyclohexyl)amino]-3-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2H-isoquinolin-1-one?

The canonical SMILES for 8-[(4-hydroxycyclohexyl)amino]-3-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2H-isoquinolin-1-one is Cc1nn(-c2cc(NC3CCC(O)CC3)c3c(=O)[nH]c(CC(C)C)cc3c2)c2c1C(=O)CC(C)(C)C2.

What is the InChIKey of 8-[(4-hydroxycyclohexyl)amino]-3-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2H-isoquinolin-1-one?

The InChIKey is OPZDAKPINHFRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-16(2)10-20-11-18-12-21(33-24-14-29(4,5)15-25(35)26(24)17(3)32-33)13-23(27(18)28(36)31-20)30-19-6-8-22(34)9-7-19/h11-13,16,19,22,30,34H,6-10,14-15H2,1-5H3,(H,31,36).

What are the key properties of 8-[(4-hydroxycyclohexyl)amino]-3-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2H-isoquinolin-1-one?

8-[(4-hydroxycyclohexyl)amino]-3-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2H-isoquinolin-1-one has a molecular weight of 490.65 g/mol, XLogP of 5.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(4-hydroxycyclohexyl)amino]-3-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2H-isoquinolin-1-one is sourced from PubChem (CID 148811388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).