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

C32H45NO4 — CID 43948817

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

(4-butylcyclohexyl)-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 43948817) has the molecular formula C32H45NO4 and a molecular weight of 507.72 g/mol. Its IUPAC name is (4-butylcyclohexyl)-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

• Compound Name: (4-butylcyclohexyl)-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• PubChem CID: 43948817
• Molecular Formula: C32H45NO4
• Molecular Weight: 507.72 g/mol
• Exact Mass: 507.33
• IUPAC Name: (4-butylcyclohexyl)-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• SMILES: CCCCC1CCC(C(=O)N2CCc3cc(OC)c(OC)cc3C2COc2ccc(C(C)C)cc2)CC1
• InChI: InChI=1S/C32H45NO4/c1-6-7-8-23-9-11-25(12-10-23)32(34)33-18-17-26-19-30(35-4)31(36-5)20-28(26)29(33)21-37-27-15-13-24(14-16-27)22(2)3/h13-16,19-20,22-23,25,29H,6-12,17-18,21H2,1-5H3
• InChIKey: NIJSGFOMURWXSU-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.72
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (4-butylcyclohexyl)-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 43948817) is (4-butylcyclohexyl)-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

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

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

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

The InChIKey is NIJSGFOMURWXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45NO4/c1-6-7-8-23-9-11-25(12-10-23)32(34)33-18-17-26-19-30(35-4)31(36-5)20-28(26)29(33)21-37-27-15-13-24(14-16-27)22(2)3/h13-16,19-20,22-23,25,29H,6-12,17-18,21H2,1-5H3.

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

(4-butylcyclohexyl)-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 507.72 g/mol, XLogP of 7.33, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4-butylcyclohexyl)-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 43948817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).