N-benzyl-4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide

C31H30N4O3 — CID 15993586

IUPACN-benzyl-4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide
SMILESN#Cc1ccccc1Cn1c(=O)n(CC2CCC(C(=O)NCc3ccccc3)CC2)c(=O)c2ccccc21
InChIInChI=1S/C31H30N4O3/c32-18-25-10-4-5-11-26(25)21-34-28-13-7-6-12-27(28)30(37)35(31(34)38)20-23-14-16-24(17-15-23)29(36)33-19-22-8-2-1-3-9-22/h1-13,23-24H,14-17,19-21H2,(H,33,36)
InChIKeyJJKQCRYLVDYGDN-UHFFFAOYSA-N
MW506.61 g/mol
LogP4.21
Rot. Bonds7

About N-benzyl-4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide

N-benzyl-4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide (PubChem CID 15993586) has the molecular formula C31H30N4O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is N-benzyl-4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide
PubChem CID15993586
Molecular FormulaC31H30N4O3
Molecular Weight506.61 g/mol
Exact Mass506.23
IUPAC NameN-benzyl-4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide
SMILESN#Cc1ccccc1Cn1c(=O)n(CC2CCC(C(=O)NCc3ccccc3)CC2)c(=O)c2ccccc21
InChIInChI=1S/C31H30N4O3/c32-18-25-10-4-5-11-26(25)21-34-28-13-7-6-12-27(28)30(37)35(31(34)38)20-23-14-16-24(17-15-23)29(36)33-19-22-8-2-1-3-9-22/h1-13,23-24H,14-17,19-21H2,(H,33,36)
InChIKeyJJKQCRYLVDYGDN-UHFFFAOYSA-N
XLogP4.21
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-benzyl-4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-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

2-(4-(dimethylamino)phenyl)-2,3-dihydroquinazolin-4(1H)-one
CID 3157451
5-Fluoro-1-[4-(4-phenyl-3,6-dihydropyridin-1(2H)-YL)butyl]quinazoline-2,4(1H,3H)-dione
CID 448890
2-(4-Phenylphenyl)-1,2,3,4-tetrahydroquinazolin-4-one
CID 4793207
Nsc158383
CID 292556
Pelanserin
CID 65435
2-(Naphthalen-1-yl)-2,3-dihydroquinazolin-4(1h)-one
CID 286701
2-Phenyl-2,3-dihydroquinazolin-4(1h)-one
CID 270800
3-(4-Methylphenyl)-2-(1-phenylethyl)-1,2-dihydroquinazolin-4-one
CID 4052597
3-[3-(3-Cyano-phenyl)-ureido]-2-[4-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-N-methyl-benzamide
CID 11730796
3-benzyl-2-(4-fluorophenyl)-2,3-dihydroquinazolin-4(1H)-one
CID 3817031
2-(4-tert-Butylphenyl)-2,3-dihydroquinazoline-4(1H)-one
CID 4826644
Otaplimastat
CID 44229378

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-benzyl-4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide (CID 15993586) is N-benzyl-4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-benzyl-4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-benzyl-4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide is N#Cc1ccccc1Cn1c(=O)n(CC2CCC(C(=O)NCc3ccccc3)CC2)c(=O)c2ccccc21.
What is the InChIKey of N-benzyl-4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide?
The InChIKey is JJKQCRYLVDYGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O3/c32-18-25-10-4-5-11-26(25)21-34-28-13-7-6-12-27(28)30(37)35(31(34)38)20-23-14-16-24(17-15-23)29(36)33-19-22-8-2-1-3-9-22/h1-13,23-24H,14-17,19-21H2,(H,33,36).
What are the key properties of N-benzyl-4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide?
N-benzyl-4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide has a molecular weight of 506.61 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 15993586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).