N-benzyl-2-[6-[cyclopropylmethyl(methyl)amino]-1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

C32H39N3O3 — CID 122184484

About N-benzyl-2-[6-[cyclopropylmethyl(methyl)amino]-1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

N-benzyl-2-[6-[cyclopropylmethyl(methyl)amino]-1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (PubChem CID 122184484) has the molecular formula C32H39N3O3 and a molecular weight of 513.68 g/mol. Its IUPAC name is N-benzyl-2-[6-[cyclopropylmethyl(methyl)amino]-1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[6-[cyclopropylmethyl(methyl)amino]-1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
• PubChem CID: 122184484
• Molecular Formula: C32H39N3O3
• Molecular Weight: 513.68 g/mol
• Exact Mass: 513.30
• IUPAC Name: N-benzyl-2-[6-[cyclopropylmethyl(methyl)amino]-1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
• SMILES: COc1ccc(CC2c3ccc(N(C)CC4CC4)cc3CCN2CC(=O)NCc2ccccc2)cc1OC
• InChI: InChI=1S/C32H39N3O3/c1-34(21-24-9-10-24)27-12-13-28-26(19-27)15-16-35(22-32(36)33-20-23-7-5-4-6-8-23)29(28)17-25-11-14-30(37-2)31(18-25)38-3/h4-8,11-14,18-19,24,29H,9-10,15-17,20-22H2,1-3H3,(H,33,36)
• InChIKey: MXJPAGHWFNGZEO-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.68
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[6-[cyclopropylmethyl(methyl)amino]-1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?

The IUPAC name of N-benzyl-2-[6-[cyclopropylmethyl(methyl)amino]-1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (CID 122184484) is N-benzyl-2-[6-[cyclopropylmethyl(methyl)amino]-1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

What is the SMILES notation for N-benzyl-2-[6-[cyclopropylmethyl(methyl)amino]-1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?

The canonical SMILES for N-benzyl-2-[6-[cyclopropylmethyl(methyl)amino]-1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is COc1ccc(CC2c3ccc(N(C)CC4CC4)cc3CCN2CC(=O)NCc2ccccc2)cc1OC.

What is the InChIKey of N-benzyl-2-[6-[cyclopropylmethyl(methyl)amino]-1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?

The InChIKey is MXJPAGHWFNGZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O3/c1-34(21-24-9-10-24)27-12-13-28-26(19-27)15-16-35(22-32(36)33-20-23-7-5-4-6-8-23)29(28)17-25-11-14-30(37-2)31(18-25)38-3/h4-8,11-14,18-19,24,29H,9-10,15-17,20-22H2,1-3H3,(H,33,36).

What are the key properties of N-benzyl-2-[6-[cyclopropylmethyl(methyl)amino]-1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?

N-benzyl-2-[6-[cyclopropylmethyl(methyl)amino]-1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide has a molecular weight of 513.68 g/mol, XLogP of 5.01, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[6-[cyclopropylmethyl(methyl)amino]-1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is sourced from PubChem (CID 122184484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).