4-[[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-N-methylbenzamide

C27H29N3O4 — CID 25485345

IUPAC4-[[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(NC(=O)CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C27H29N3O4/c1-28-27(32)19-9-11-21(12-10-19)29-25(31)17-30-14-13-20-15-23(33-2)24(34-3)16-22(20)26(30)18-7-5-4-6-8-18/h4-12,15-16,26H,13-14,17H2,1-3H3,(H,28,32)(H,29,31)/t26-/m0/s1
InChIKeyJJZFJGZVRNRQCY-SANMLTNESA-N
MW459.55 g/mol
LogP3.65
Rot. Bonds7

About 4-[[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-N-methylbenzamide

4-[[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-N-methylbenzamide (PubChem CID 25485345) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-[[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-N-methylbenzamide
PubChem CID25485345
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name4-[[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(NC(=O)CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C27H29N3O4/c1-28-27(32)19-9-11-21(12-10-19)29-25(31)17-30-14-13-20-15-23(33-2)24(34-3)16-22(20)26(30)18-7-5-4-6-8-18/h4-12,15-16,26H,13-14,17H2,1-3H3,(H,28,32)(H,29,31)/t26-/m0/s1
InChIKeyJJZFJGZVRNRQCY-SANMLTNESA-N
XLogP3.65
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylpropanamide
CID 18133424
2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-fluorophenyl)acetamide
CID 9288667
2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 51434142
2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)acetamide
CID 9288622
N-(cyclopropylcarbamoyl)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 9288643
2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(propylcarbamoyl)acetamide
CID 55354333
N-(butylcarbamoyl)-2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 55411234
2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 41095626
N-(3,4-dichlorophenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 7680881
(1R)-6,7-dimethoxy-N-(4-methylphenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92541937
2-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 4711763
8-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid
CID 22662976

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-N-methylbenzamide?
The IUPAC name of 4-[[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-N-methylbenzamide (CID 25485345) is 4-[[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-N-methylbenzamide.
What is the SMILES notation for 4-[[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-N-methylbenzamide?
The canonical SMILES for 4-[[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-N-methylbenzamide is CNC(=O)c1ccc(NC(=O)CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2ccccc2)cc1.
What is the InChIKey of 4-[[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-N-methylbenzamide?
The InChIKey is JJZFJGZVRNRQCY-SANMLTNESA-N. The full InChI is InChI=1S/C27H29N3O4/c1-28-27(32)19-9-11-21(12-10-19)29-25(31)17-30-14-13-20-15-23(33-2)24(34-3)16-22(20)26(30)18-7-5-4-6-8-18/h4-12,15-16,26H,13-14,17H2,1-3H3,(H,28,32)(H,29,31)/t26-/m0/s1.
What are the key properties of 4-[[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-N-methylbenzamide?
4-[[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-N-methylbenzamide has a molecular weight of 459.55 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-N-methylbenzamide is sourced from PubChem (CID 25485345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).