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

C30H28ClN5O3 — CID 162667681

IUPAC4-[[1-[(3-chloro-2-cyanophenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
SMILESCc1cccc2c1c(=O)n(CC1CCC(C(=O)Nc3ccncc3)CC1)c(=O)n2Cc1cccc(Cl)c1C#N
InChIInChI=1S/C30H28ClN5O3/c1-19-4-2-7-26-27(19)29(38)36(30(39)35(26)18-22-5-3-6-25(31)24(22)16-32)17-20-8-10-21(11-9-20)28(37)34-23-12-14-33-15-13-23/h2-7,12-15,20-21H,8-11,17-18H2,1H3,(H,33,34,37)
InChIKeyATNQGPSTVULMGA-UHFFFAOYSA-N
MW542.04 g/mol
LogP4.89
Rot. Bonds6

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

4-[[1-[(3-chloro-2-cyanophenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide (PubChem CID 162667681) has the molecular formula C30H28ClN5O3 and a molecular weight of 542.04 g/mol. Its IUPAC name is 4-[[1-[(3-chloro-2-cyanophenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[1-[(3-chloro-2-cyanophenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
PubChem CID162667681
Molecular FormulaC30H28ClN5O3
Molecular Weight542.04 g/mol
Exact Mass541.19
IUPAC Name4-[[1-[(3-chloro-2-cyanophenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
SMILESCc1cccc2c1c(=O)n(CC1CCC(C(=O)Nc3ccncc3)CC1)c(=O)n2Cc1cccc(Cl)c1C#N
InChIInChI=1S/C30H28ClN5O3/c1-19-4-2-7-26-27(19)29(38)36(30(39)35(26)18-22-5-3-6-25(31)24(22)16-32)17-20-8-10-21(11-9-20)28(37)34-23-12-14-33-15-13-23/h2-7,12-15,20-21H,8-11,17-18H2,1H3,(H,33,34,37)
InChIKeyATNQGPSTVULMGA-UHFFFAOYSA-N
XLogP4.89
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.04
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[1-[(3-chloro-2-cyanophenyl)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-[(3-chloro-2-cyanophenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[1-[(3-chloro-2-cyanophenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide (CID 162667681) is 4-[[1-[(3-chloro-2-cyanophenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[1-[(3-chloro-2-cyanophenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[1-[(3-chloro-2-cyanophenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide is Cc1cccc2c1c(=O)n(CC1CCC(C(=O)Nc3ccncc3)CC1)c(=O)n2Cc1cccc(Cl)c1C#N.
What is the InChIKey of 4-[[1-[(3-chloro-2-cyanophenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?
The InChIKey is ATNQGPSTVULMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN5O3/c1-19-4-2-7-26-27(19)29(38)36(30(39)35(26)18-22-5-3-6-25(31)24(22)16-32)17-20-8-10-21(11-9-20)28(37)34-23-12-14-33-15-13-23/h2-7,12-15,20-21H,8-11,17-18H2,1H3,(H,33,34,37).
What are the key properties of 4-[[1-[(3-chloro-2-cyanophenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?
4-[[1-[(3-chloro-2-cyanophenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide has a molecular weight of 542.04 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(3-chloro-2-cyanophenyl)methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 162667681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).