N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]benzamide

C31H36N4O4 — CID 42753033

IUPACN-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]benzamide
SMILESCOc1ccc(NC(=O)Nc2ccc(N3CCc4ccccc4C3)c(C(=O)NC3CCCCC3)c2)c(OC)c1
InChIInChI=1S/C31H36N4O4/c1-38-25-13-14-27(29(19-25)39-2)34-31(37)33-24-12-15-28(35-17-16-21-8-6-7-9-22(21)20-35)26(18-24)30(36)32-23-10-4-3-5-11-23/h6-9,12-15,18-19,23H,3-5,10-11,16-17,20H2,1-2H3,(H,32,36)(H2,33,34,37)
InChIKeyHIQNOSBFYZMUPI-UHFFFAOYSA-N
MW528.65 g/mol
LogP5.97
Rot. Bonds7

About N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]benzamide

N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]benzamide (PubChem CID 42753033) has the molecular formula C31H36N4O4 and a molecular weight of 528.65 g/mol. Its IUPAC name is N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]benzamide.

Molecular Properties

Compound NameN-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]benzamide
PubChem CID42753033
Molecular FormulaC31H36N4O4
Molecular Weight528.65 g/mol
Exact Mass528.27
IUPAC NameN-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]benzamide
SMILESCOc1ccc(NC(=O)Nc2ccc(N3CCc4ccccc4C3)c(C(=O)NC3CCCCC3)c2)c(OC)c1
InChIInChI=1S/C31H36N4O4/c1-38-25-13-14-27(29(19-25)39-2)34-31(37)33-24-12-15-28(35-17-16-21-8-6-7-9-22(21)20-35)26(18-24)30(36)32-23-10-4-3-5-11-23/h6-9,12-15,18-19,23H,3-5,10-11,16-17,20H2,1-2H3,(H,32,36)(H2,33,34,37)
InChIKeyHIQNOSBFYZMUPI-UHFFFAOYSA-N
XLogP5.97
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]benzamide 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

5-(cyclohexylcarbamoylamino)-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
CID 1067428
N-cyclohexyl-5-(cyclopropanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
CID 42752860
N-cyclopropyl-5-[(2,4-difluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
CID 42661945
N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,2-diphenylacetyl)amino]benzamide
CID 42659859
N-cyclohexyl-5-[(3,4-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 42659981
N-cyclohexyl-5-[(2,4-dimethoxyphenyl)carbamoylamino]-2-(dimethylamino)benzamide
CID 4317913
N-cyclohexyl-5-[(2,4-difluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 42659973
N-[3-(cyclohexylcarbamoyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]furan-2-carboxamide
CID 42752862
N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(propanoylamino)benzamide
CID 1066606
N-cyclohexyl-5-[(2,4-dimethoxybenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzamide
CID 3643543
5-(butylcarbamoylamino)-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
CID 3608965
N-cyclopropyl-5-[(4-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 1065604

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]benzamide?
The IUPAC name of N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]benzamide (CID 42753033) is N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]benzamide.
What is the SMILES notation for N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]benzamide?
The canonical SMILES for N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]benzamide is COc1ccc(NC(=O)Nc2ccc(N3CCc4ccccc4C3)c(C(=O)NC3CCCCC3)c2)c(OC)c1.
What is the InChIKey of N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]benzamide?
The InChIKey is HIQNOSBFYZMUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O4/c1-38-25-13-14-27(29(19-25)39-2)34-31(37)33-24-12-15-28(35-17-16-21-8-6-7-9-22(21)20-35)26(18-24)30(36)32-23-10-4-3-5-11-23/h6-9,12-15,18-19,23H,3-5,10-11,16-17,20H2,1-2H3,(H,32,36)(H2,33,34,37).
What are the key properties of N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]benzamide?
N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]benzamide has a molecular weight of 528.65 g/mol, XLogP of 5.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]benzamide is sourced from PubChem (CID 42753033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).