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

C28H32N6O4 — CID 50774823

IUPACN-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
SMILESCc1cc(C)cc(NC(=O)Cn2nc3n(C(C)C)c(=O)c4ccc(C(=O)NC5CCCC5)cc4n3c2=O)c1
InChIInChI=1S/C28H32N6O4/c1-16(2)33-26(37)22-10-9-19(25(36)30-20-7-5-6-8-20)14-23(22)34-27(33)31-32(28(34)38)15-24(35)29-21-12-17(3)11-18(4)13-21/h9-14,16,20H,5-8,15H2,1-4H3,(H,29,35)(H,30,36)
InChIKeyYQBDLGSFJFPNFM-UHFFFAOYSA-N
MW516.60 g/mol
LogP3.32
Rot. Bonds6

About 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

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 (PubChem CID 50774823) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID50774823
Molecular FormulaC28H32N6O4
Molecular Weight516.60 g/mol
Exact Mass516.25
IUPAC NameN-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
SMILESCc1cc(C)cc(NC(=O)Cn2nc3n(C(C)C)c(=O)c4ccc(C(=O)NC5CCCC5)cc4n3c2=O)c1
InChIInChI=1S/C28H32N6O4/c1-16(2)33-26(37)22-10-9-19(25(36)30-20-7-5-6-8-20)14-23(22)34-27(33)31-32(28(34)38)15-24(35)29-21-12-17(3)11-18(4)13-21/h9-14,16,20H,5-8,15H2,1-4H3,(H,29,35)(H,30,36)
InChIKeyYQBDLGSFJFPNFM-UHFFFAOYSA-N
XLogP3.32
TPSA119.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-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-(tert-butylamino)-2-oxoethyl]-N-cyclopentyl-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774852
N-cyclohexyl-1,5-dioxo-2-phenacyl-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775213
2-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775116
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
2-[2-(2-methylanilino)-2-oxoethyl]-N-(2-methylpropyl)-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774775
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-cyclopentyl-1,5-dioxo-2-phenacyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775019
N-cyclopentyl-4-(3-methylbutyl)-2-[(3-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775173
1,5-dioxo-2-phenacyl-N,4-di(propan-2-yl)-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775359
2-(cyanomethyl)-N-cyclopentyl-4-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775156

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)cc(NC(=O)Cn2nc3n(C(C)C)c(=O)c4ccc(C(=O)NC5CCCC5)cc4n3c2=O)c1.
What is the InChIKey of 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?
The InChIKey is YQBDLGSFJFPNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4/c1-16(2)33-26(37)22-10-9-19(25(36)30-20-7-5-6-8-20)14-23(22)34-27(33)31-32(28(34)38)15-24(35)29-21-12-17(3)11-18(4)13-21/h9-14,16,20H,5-8,15H2,1-4H3,(H,29,35)(H,30,36).
What are the key properties of 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?
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 has a molecular weight of 516.60 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 50774823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).