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

C29H39NO4 — CID 43948816

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

3-cyclopentyl-1-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (PubChem CID 43948816) has the molecular formula C29H39NO4 and a molecular weight of 465.63 g/mol. Its IUPAC name is 3-cyclopentyl-1-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-cyclopentyl-1-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
• PubChem CID: 43948816
• Molecular Formula: C29H39NO4
• Molecular Weight: 465.63 g/mol
• Exact Mass: 465.29
• IUPAC Name: 3-cyclopentyl-1-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
• SMILES: COc1cc2c(cc1OC)C(COc1ccc(C(C)C)cc1)N(C(=O)CCC1CCCC1)CC2
• InChI: InChI=1S/C29H39NO4/c1-20(2)22-10-12-24(13-11-22)34-19-26-25-18-28(33-4)27(32-3)17-23(25)15-16-30(26)29(31)14-9-21-7-5-6-8-21/h10-13,17-18,20-21,26H,5-9,14-16,19H2,1-4H3
• InChIKey: VEFOHESESUIGJZ-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.63
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-cyclopentyl-1-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (CID 43948816) is 3-cyclopentyl-1-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.

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

The canonical SMILES for 3-cyclopentyl-1-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is COc1cc2c(cc1OC)C(COc1ccc(C(C)C)cc1)N(C(=O)CCC1CCCC1)CC2.

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

The InChIKey is VEFOHESESUIGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO4/c1-20(2)22-10-12-24(13-11-22)34-19-26-25-18-28(33-4)27(32-3)17-23(25)15-16-30(26)29(31)14-9-21-7-5-6-8-21/h10-13,17-18,20-21,26H,5-9,14-16,19H2,1-4H3.

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

3-cyclopentyl-1-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one has a molecular weight of 465.63 g/mol, XLogP of 6.30, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-1-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is sourced from PubChem (CID 43948816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).