4-[[1-[(2-cyano-3-methylphenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide

C31H31N5O3 — CID 162650603

IUPAC4-[[1-[(2-cyano-3-methylphenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
SMILESCc1cccc(Cn2c(=O)n(CC3CCC(C(=O)Nc4ccncc4)CC3)c(=O)c3c(C)cccc32)c1C#N
InChIInChI=1S/C31H31N5O3/c1-20-5-3-7-24(26(20)17-32)19-35-27-8-4-6-21(2)28(27)30(38)36(31(35)39)18-22-9-11-23(12-10-22)29(37)34-25-13-15-33-16-14-25/h3-8,13-16,22-23H,9-12,18-19H2,1-2H3,(H,33,34,37)
InChIKeyUIEGUWBRAAXPAC-UHFFFAOYSA-N
MW521.62 g/mol
LogP4.54
Rot. Bonds6

About 4-[[1-[(2-cyano-3-methylphenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide

4-[[1-[(2-cyano-3-methylphenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide (PubChem CID 162650603) has the molecular formula C31H31N5O3 and a molecular weight of 521.62 g/mol. Its IUPAC name is 4-[[1-[(2-cyano-3-methylphenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[1-[(2-cyano-3-methylphenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
PubChem CID162650603
Molecular FormulaC31H31N5O3
Molecular Weight521.62 g/mol
Exact Mass521.24
IUPAC Name4-[[1-[(2-cyano-3-methylphenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
SMILESCc1cccc(Cn2c(=O)n(CC3CCC(C(=O)Nc4ccncc4)CC3)c(=O)c3c(C)cccc32)c1C#N
InChIInChI=1S/C31H31N5O3/c1-20-5-3-7-24(26(20)17-32)19-35-27-8-4-6-21(2)28(27)30(38)36(31(35)39)18-22-9-11-23(12-10-22)29(37)34-25-13-15-33-16-14-25/h3-8,13-16,22-23H,9-12,18-19H2,1-2H3,(H,33,34,37)
InChIKeyUIEGUWBRAAXPAC-UHFFFAOYSA-N
XLogP4.54
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[1-[(2-cyano-3-methylphenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2-cyano-3-methylphenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[1-[(2-cyano-3-methylphenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide (CID 162650603) is 4-[[1-[(2-cyano-3-methylphenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[1-[(2-cyano-3-methylphenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[1-[(2-cyano-3-methylphenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide is Cc1cccc(Cn2c(=O)n(CC3CCC(C(=O)Nc4ccncc4)CC3)c(=O)c3c(C)cccc32)c1C#N.
What is the InChIKey of 4-[[1-[(2-cyano-3-methylphenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?
The InChIKey is UIEGUWBRAAXPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O3/c1-20-5-3-7-24(26(20)17-32)19-35-27-8-4-6-21(2)28(27)30(38)36(31(35)39)18-22-9-11-23(12-10-22)29(37)34-25-13-15-33-16-14-25/h3-8,13-16,22-23H,9-12,18-19H2,1-2H3,(H,33,34,37).
What are the key properties of 4-[[1-[(2-cyano-3-methylphenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?
4-[[1-[(2-cyano-3-methylphenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide has a molecular weight of 521.62 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2-cyano-3-methylphenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 162650603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).