2-(cyanomethyl)-N-cyclopentyl-4-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C25H24N6O3 — CID 50775156

IUPAC2-(cyanomethyl)-N-cyclopentyl-4-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCc1ccc(Cn2c(=O)c3ccc(C(=O)NC4CCCC4)cc3n3c(=O)n(CC#N)nc23)cc1
InChIInChI=1S/C25H24N6O3/c1-16-6-8-17(9-7-16)15-29-23(33)20-11-10-18(22(32)27-19-4-2-3-5-19)14-21(20)31-24(29)28-30(13-12-26)25(31)34/h6-11,14,19H,2-5,13,15H2,1H3,(H,27,32)
InChIKeyGOVQJNBBIWKOJA-UHFFFAOYSA-N
MW456.51 g/mol
LogP2.36
Rot. Bonds5

About 2-(cyanomethyl)-N-cyclopentyl-4-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

2-(cyanomethyl)-N-cyclopentyl-4-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 50775156) has the molecular formula C25H24N6O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is 2-(cyanomethyl)-N-cyclopentyl-4-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

Compound Name2-(cyanomethyl)-N-cyclopentyl-4-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
PubChem CID50775156
Molecular FormulaC25H24N6O3
Molecular Weight456.51 g/mol
Exact Mass456.19
IUPAC Name2-(cyanomethyl)-N-cyclopentyl-4-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCc1ccc(Cn2c(=O)c3ccc(C(=O)NC4CCCC4)cc3n3c(=O)n(CC#N)nc23)cc1
InChIInChI=1S/C25H24N6O3/c1-16-6-8-17(9-7-16)15-29-23(33)20-11-10-18(22(32)27-19-4-2-3-5-19)14-21(20)31-24(29)28-30(13-12-26)25(31)34/h6-11,14,19H,2-5,13,15H2,1H3,(H,27,32)
InChIKeyGOVQJNBBIWKOJA-UHFFFAOYSA-N
XLogP2.36
TPSA114.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-cyclopentyl-4-[(4-methylphenyl)methyl]-1,5-dioxo-2H-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 22425034
N-cyclohexyl-2-[(4-fluorophenyl)methyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774863
N-cyclopentyl-4-(3-methylbutyl)-2-[(3-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775173
2-[(2-chlorophenyl)methyl]-N-cyclohexyl-4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774710
N-cyclopentyl-1,5-dioxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775541
N-cyclopentyl-1,5-dioxo-2-phenacyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775019
N-cyclopentyl-4-[[6,7-dimethoxy-1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
CID 50793472
N-cyclohexyl-2-[2-(cyclohexylamino)-2-oxoethyl]-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774879
N-cyclopentyl-2-[2-(3,5-dimethylanilino)-2-oxoethyl]-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774823
N-cyclohexyl-1,5-dioxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774981
2-[2-(benzylamino)-2-oxoethyl]-N-cyclohexyl-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775462
N-cyclohexyl-2-[2-(N-methylanilino)-2-oxoethyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775712

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-N-cyclopentyl-4-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The IUPAC name of 2-(cyanomethyl)-N-cyclopentyl-4-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 50775156) is 2-(cyanomethyl)-N-cyclopentyl-4-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.
What is the SMILES notation for 2-(cyanomethyl)-N-cyclopentyl-4-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The canonical SMILES for 2-(cyanomethyl)-N-cyclopentyl-4-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is Cc1ccc(Cn2c(=O)c3ccc(C(=O)NC4CCCC4)cc3n3c(=O)n(CC#N)nc23)cc1.
What is the InChIKey of 2-(cyanomethyl)-N-cyclopentyl-4-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The InChIKey is GOVQJNBBIWKOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3/c1-16-6-8-17(9-7-16)15-29-23(33)20-11-10-18(22(32)27-19-4-2-3-5-19)14-21(20)31-24(29)28-30(13-12-26)25(31)34/h6-11,14,19H,2-5,13,15H2,1H3,(H,27,32).
What are the key properties of 2-(cyanomethyl)-N-cyclopentyl-4-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
2-(cyanomethyl)-N-cyclopentyl-4-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 456.51 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethyl)-N-cyclopentyl-4-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50775156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).