N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C26H30N2O3 — CID 4146152

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(C2C(C(=O)NCCC3=CCCCC3)c3ccccc3C(=O)N2C)cc1
InChIInChI=1S/C26H30N2O3/c1-28-24(19-12-14-20(31-2)15-13-19)23(21-10-6-7-11-22(21)26(28)30)25(29)27-17-16-18-8-4-3-5-9-18/h6-8,10-15,23-24H,3-5,9,16-17H2,1-2H3,(H,27,29)
InChIKeyWAYSKBHZYAMQOB-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.61
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 4146152) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID4146152
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(C2C(C(=O)NCCC3=CCCCC3)c3ccccc3C(=O)N2C)cc1
InChIInChI=1S/C26H30N2O3/c1-28-24(19-12-14-20(31-2)15-13-19)23(21-10-6-7-11-22(21)26(28)30)25(29)27-17-16-18-8-4-3-5-9-18/h6-8,10-15,23-24H,3-5,9,16-17H2,1-2H3,(H,27,29)
InChIKeyWAYSKBHZYAMQOB-UHFFFAOYSA-N
XLogP4.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide 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-(4-methoxyphenyl)-2-methyl-1-oxo-N-(2-pyrrol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 56763667
(3R,4R)-3-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 97264257
N-[3-(diethylamino)propyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 3239678
(3R,4R)-N-(4-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 51717182
N-(4-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 45491079
N-(4-methoxyphenyl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 56727777
N-[2-(cyclohexen-1-yl)ethyl]-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 5322890
(3R,4R)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 51973492
(3S,4S)-N-(3-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 51971115
N-[2-[butyl(ethyl)amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 5163553
(3R,4S)-3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 51396838
3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 4677298

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 4146152) is N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc(C2C(C(=O)NCCC3=CCCCC3)c3ccccc3C(=O)N2C)cc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is WAYSKBHZYAMQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-28-24(19-12-14-20(31-2)15-13-19)23(21-10-6-7-11-22(21)26(28)30)25(29)27-17-16-18-8-4-3-5-9-18/h6-8,10-15,23-24H,3-5,9,16-17H2,1-2H3,(H,27,29).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 418.54 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 4146152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).