N-(1,3-benzodioxol-5-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide

C35H36N2O7 — CID 11146397

About N-(1,3-benzodioxol-5-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide

N-(1,3-benzodioxol-5-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide (PubChem CID 11146397) has the molecular formula C35H36N2O7 and a molecular weight of 596.68 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
• PubChem CID: 11146397
• Molecular Formula: C35H36N2O7
• Molecular Weight: 596.68 g/mol
• Exact Mass: 596.25
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
• SMILES: COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C(C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2)cc1OC
• InChI: InChI=1S/C35H36N2O7/c1-39-28-12-10-22(17-30(28)40-2)16-27-26-20-32(42-4)31(41-3)18-24(26)14-15-37(27)34(23-8-6-5-7-9-23)35(38)36-25-11-13-29-33(19-25)44-21-43-29/h5-13,17-20,27,34H,14-16,21H2,1-4H3,(H,36,38)
• InChIKey: XLAYTQSXXHBEQX-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 87.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.68
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide (CID 11146397) is N-(1,3-benzodioxol-5-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide is COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C(C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2)cc1OC.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide?

The InChIKey is XLAYTQSXXHBEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O7/c1-39-28-12-10-22(17-30(28)40-2)16-27-26-20-32(42-4)31(41-3)18-24(26)14-15-37(27)34(23-8-6-5-7-9-23)35(38)36-25-11-13-29-33(19-25)44-21-43-29/h5-13,17-20,27,34H,14-16,21H2,1-4H3,(H,36,38).

What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide?

N-(1,3-benzodioxol-5-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide has a molecular weight of 596.68 g/mol, XLogP of 5.97, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide is sourced from PubChem (CID 11146397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).