(4-butylcyclohexyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C29H38N2O6 — CID 23990589

About (4-butylcyclohexyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(4-butylcyclohexyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 23990589) has the molecular formula C29H38N2O6 and a molecular weight of 510.63 g/mol. Its IUPAC name is (4-butylcyclohexyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

• Compound Name: (4-butylcyclohexyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• PubChem CID: 23990589
• Molecular Formula: C29H38N2O6
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.27
• IUPAC Name: (4-butylcyclohexyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• SMILES: CCCCC1CCC(C(=O)N2CCc3cc(OC)c(OC)cc3C2COc2ccc([N+](=O)[O-])cc2)CC1
• InChI: InChI=1S/C29H38N2O6/c1-4-5-6-20-7-9-21(10-8-20)29(32)30-16-15-22-17-27(35-2)28(36-3)18-25(22)26(30)19-37-24-13-11-23(12-14-24)31(33)34/h11-14,17-18,20-21,26H,4-10,15-16,19H2,1-3H3
• InChIKey: LIGGSFZFFBQKQN-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 91.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-butylcyclohexyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The IUPAC name of (4-butylcyclohexyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 23990589) is (4-butylcyclohexyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

What is the SMILES notation for (4-butylcyclohexyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The canonical SMILES for (4-butylcyclohexyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CCCCC1CCC(C(=O)N2CCc3cc(OC)c(OC)cc3C2COc2ccc([N+](=O)[O-])cc2)CC1.

What is the InChIKey of (4-butylcyclohexyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The InChIKey is LIGGSFZFFBQKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O6/c1-4-5-6-20-7-9-21(10-8-20)29(32)30-16-15-22-17-27(35-2)28(36-3)18-25(22)26(30)19-37-24-13-11-23(12-14-24)31(33)34/h11-14,17-18,20-21,26H,4-10,15-16,19H2,1-3H3.

What are the key properties of (4-butylcyclohexyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

(4-butylcyclohexyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 510.63 g/mol, XLogP of 6.11, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-butylcyclohexyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 23990589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).