N-(butylcarbamoyl)-2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide

C24H31N3O4 — CID 55411234

IUPACN-(butylcarbamoyl)-2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
SMILESCCCCNC(=O)NC(=O)CN1CCc2cc(OC)c(OC)cc2C1c1ccccc1
InChIInChI=1S/C24H31N3O4/c1-4-5-12-25-24(29)26-22(28)16-27-13-11-18-14-20(30-2)21(31-3)15-19(18)23(27)17-9-7-6-8-10-17/h6-10,14-15,23H,4-5,11-13,16H2,1-3H3,(H2,25,26,28,29)
InChIKeyZBFAUPRLWRWVPS-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.28
Rot. Bonds8

About N-(butylcarbamoyl)-2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide

N-(butylcarbamoyl)-2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide (PubChem CID 55411234) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-(butylcarbamoyl)-2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide.

Molecular Properties

Compound NameN-(butylcarbamoyl)-2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
PubChem CID55411234
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC NameN-(butylcarbamoyl)-2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
SMILESCCCCNC(=O)NC(=O)CN1CCc2cc(OC)c(OC)cc2C1c1ccccc1
InChIInChI=1S/C24H31N3O4/c1-4-5-12-25-24(29)26-22(28)16-27-13-11-18-14-20(30-2)21(31-3)15-19(18)23(27)17-9-7-6-8-10-17/h6-10,14-15,23H,4-5,11-13,16H2,1-3H3,(H2,25,26,28,29)
InChIKeyZBFAUPRLWRWVPS-UHFFFAOYSA-N
XLogP3.28
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(propylcarbamoyl)acetamide
CID 55354333
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-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 51434142
2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 41095626
2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-fluorophenyl)acetamide
CID 9288667
6,7-dimethoxy-1-phenyl-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42599232
4-[[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-N-methylbenzamide
CID 25485345
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
(1S)-2-benzyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 25389894
3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylpropanamide
CID 18133424

Frequently Asked Questions

What is the IUPAC name of N-(butylcarbamoyl)-2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The IUPAC name of N-(butylcarbamoyl)-2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide (CID 55411234) is N-(butylcarbamoyl)-2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide.
What is the SMILES notation for N-(butylcarbamoyl)-2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The canonical SMILES for N-(butylcarbamoyl)-2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide is CCCCNC(=O)NC(=O)CN1CCc2cc(OC)c(OC)cc2C1c1ccccc1.
What is the InChIKey of N-(butylcarbamoyl)-2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The InChIKey is ZBFAUPRLWRWVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-4-5-12-25-24(29)26-22(28)16-27-13-11-18-14-20(30-2)21(31-3)15-19(18)23(27)17-9-7-6-8-10-17/h6-10,14-15,23H,4-5,11-13,16H2,1-3H3,(H2,25,26,28,29).
What are the key properties of N-(butylcarbamoyl)-2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
N-(butylcarbamoyl)-2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide has a molecular weight of 425.53 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(butylcarbamoyl)-2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide is sourced from PubChem (CID 55411234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).