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

C29H27N5O3 — CID 90024907

IUPAC4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
SMILESN#Cc1ccccc1Cn1c(=O)n(CC2CCC(C(=O)Nc3ccncc3)CC2)c(=O)c2ccccc21
InChIInChI=1S/C29H27N5O3/c30-17-22-5-1-2-6-23(22)19-33-26-8-4-3-7-25(26)28(36)34(29(33)37)18-20-9-11-21(12-10-20)27(35)32-24-13-15-31-16-14-24/h1-8,13-16,20-21H,9-12,18-19H2,(H,31,32,35)
InChIKeyDXJNIJJCRJVJHJ-UHFFFAOYSA-N
MW493.57 g/mol
LogP3.92
Rot. Bonds6

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

4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide (PubChem CID 90024907) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is 4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
PubChem CID90024907
Molecular FormulaC29H27N5O3
Molecular Weight493.57 g/mol
Exact Mass493.21
IUPAC Name4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
SMILESN#Cc1ccccc1Cn1c(=O)n(CC2CCC(C(=O)Nc3ccncc3)CC2)c(=O)c2ccccc21
InChIInChI=1S/C29H27N5O3/c30-17-22-5-1-2-6-23(22)19-33-26-8-4-3-7-25(26)28(36)34(29(33)37)18-20-9-11-21(12-10-20)27(35)32-24-13-15-31-16-14-24/h1-8,13-16,20-21H,9-12,18-19H2,(H,31,32,35)
InChIKeyDXJNIJJCRJVJHJ-UHFFFAOYSA-N
XLogP3.92
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide (CID 90024907) is 4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide is N#Cc1ccccc1Cn1c(=O)n(CC2CCC(C(=O)Nc3ccncc3)CC2)c(=O)c2ccccc21.
What is the InChIKey of 4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?
The InChIKey is DXJNIJJCRJVJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3/c30-17-22-5-1-2-6-23(22)19-33-26-8-4-3-7-25(26)28(36)34(29(33)37)18-20-9-11-21(12-10-20)27(35)32-24-13-15-31-16-14-24/h1-8,13-16,20-21H,9-12,18-19H2,(H,31,32,35).
What are the key properties of 4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?
4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide has a molecular weight of 493.57 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 90024907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).