2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-1,5-dioxo-N-propan-2-yl-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C27H31N5O4 — CID 50774859

IUPAC2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-1,5-dioxo-N-propan-2-yl-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCCCn1c(=O)c2ccc(C(=O)NC(C)C)cc2n2c(=O)n(C(C)C(=O)c3ccc(C)c(C)c3)nc12
InChIInChI=1S/C27H31N5O4/c1-7-12-30-25(35)21-11-10-20(24(34)28-15(2)3)14-22(21)31-26(30)29-32(27(31)36)18(6)23(33)19-9-8-16(4)17(5)13-19/h8-11,13-15,18H,7,12H2,1-6H3,(H,28,34)
InChIKeyBRLKFLWKXONRSH-UHFFFAOYSA-N
MW489.58 g/mol
LogP3.42
Rot. Bonds7

About 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-1,5-dioxo-N-propan-2-yl-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-1,5-dioxo-N-propan-2-yl-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 50774859) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-1,5-dioxo-N-propan-2-yl-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

Compound Name2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-1,5-dioxo-N-propan-2-yl-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
PubChem CID50774859
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Name2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-1,5-dioxo-N-propan-2-yl-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCCCn1c(=O)c2ccc(C(=O)NC(C)C)cc2n2c(=O)n(C(C)C(=O)c3ccc(C)c(C)c3)nc12
InChIInChI=1S/C27H31N5O4/c1-7-12-30-25(35)21-11-10-20(24(34)28-15(2)3)14-22(21)31-26(30)29-32(27(31)36)18(6)23(33)19-9-8-16(4)17(5)13-19/h8-11,13-15,18H,7,12H2,1-6H3,(H,28,34)
InChIKeyBRLKFLWKXONRSH-UHFFFAOYSA-N
XLogP3.42
TPSA107.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-1,5-dioxo-N-propan-2-yl-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide with MolForge

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Related Compounds

2-[2-(butan-2-ylamino)-2-oxoethyl]-1,5-dioxo-N-propan-2-yl-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775757
1,5-dioxo-2-phenacyl-N-propan-2-yl-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774752
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-ethylanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775767
N-[(2S)-butan-2-yl]-2-[(2-chloro-6-fluorophenyl)methyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 92766486
N-butan-2-yl-2-[2-(3-fluoroanilino)-2-oxoethyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775563
2-benzyl-N-(2-methylpropyl)-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774890
2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,5-dioxo-N-propan-2-yl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774857
N-cyclohexyl-2-[(4-fluorophenyl)methyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774863
2-[2-(4-fluoroanilino)-2-oxoethyl]-N-(2-methylpropyl)-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775496
4-benzyl-2-[2-(tert-butylamino)-2-oxoethyl]-1,5-dioxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 30849494
N-butan-2-yl-4-(3-methylbutyl)-2-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774925

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-1,5-dioxo-N-propan-2-yl-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The IUPAC name of 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-1,5-dioxo-N-propan-2-yl-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 50774859) is 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-1,5-dioxo-N-propan-2-yl-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.
What is the SMILES notation for 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-1,5-dioxo-N-propan-2-yl-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The canonical SMILES for 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-1,5-dioxo-N-propan-2-yl-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is CCCn1c(=O)c2ccc(C(=O)NC(C)C)cc2n2c(=O)n(C(C)C(=O)c3ccc(C)c(C)c3)nc12.
What is the InChIKey of 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-1,5-dioxo-N-propan-2-yl-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The InChIKey is BRLKFLWKXONRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-7-12-30-25(35)21-11-10-20(24(34)28-15(2)3)14-22(21)31-26(30)29-32(27(31)36)18(6)23(33)19-9-8-16(4)17(5)13-19/h8-11,13-15,18H,7,12H2,1-6H3,(H,28,34).
What are the key properties of 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-1,5-dioxo-N-propan-2-yl-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-1,5-dioxo-N-propan-2-yl-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 489.58 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-1,5-dioxo-N-propan-2-yl-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50774859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).