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

C26H28N6O4 — CID 50774857

IUPAC2-[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
SMILESC=CCn1c(=O)c2ccc(C(=O)NC(C)C)cc2n2c(=O)n(CC(=O)Nc3cc(C)ccc3C)nc12
InChIInChI=1S/C26H28N6O4/c1-6-11-30-24(35)19-10-9-18(23(34)27-15(2)3)13-21(19)32-25(30)29-31(26(32)36)14-22(33)28-20-12-16(4)7-8-17(20)5/h6-10,12-13,15H,1,11,14H2,2-5H3,(H,27,34)(H,28,33)
InChIKeyNTPGAGHHRNOVNX-UHFFFAOYSA-N
MW488.55 g/mol
LogP2.39
Rot. Bonds7

About 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

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 (PubChem CID 50774857) has the molecular formula C26H28N6O4 and a molecular weight of 488.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID50774857
Molecular FormulaC26H28N6O4
Molecular Weight488.55 g/mol
Exact Mass488.22
IUPAC Name2-[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
SMILESC=CCn1c(=O)c2ccc(C(=O)NC(C)C)cc2n2c(=O)n(CC(=O)Nc3cc(C)ccc3C)nc12
InChIInChI=1S/C26H28N6O4/c1-6-11-30-24(35)19-10-9-18(23(34)27-15(2)3)13-21(19)32-25(30)29-31(26(32)36)14-22(33)28-20-12-16(4)7-8-17(20)5/h6-10,12-13,15H,1,11,14H2,2-5H3,(H,27,34)(H,28,33)
InChIKeyNTPGAGHHRNOVNX-UHFFFAOYSA-N
XLogP2.39
TPSA119.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2-[2-(2-ethylanilino)-2-oxoethyl]-1,5-dioxo-N-propan-2-yl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774672
2-(2-amino-2-oxoethyl)-N-[(2S)-butan-2-yl]-1,5-dioxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 51694897
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-butan-2-yl-2-[2-(N-methylanilino)-2-oxoethyl]-1,5-dioxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775014
2-[(2,5-dimethylphenyl)methyl]-1,5-dioxo-N,4-di(propan-2-yl)-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775185
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
N-butan-2-yl-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775691
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
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-(3-fluoroanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775572
1,5-dioxo-2-phenacyl-N-propan-2-yl-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774752
N-[(2S)-butan-2-yl]-2-[2-(3-methylanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 94073703

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCn1c(=O)c2ccc(C(=O)NC(C)C)cc2n2c(=O)n(CC(=O)Nc3cc(C)ccc3C)nc12.
What is the InChIKey of 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?
The InChIKey is NTPGAGHHRNOVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4/c1-6-11-30-24(35)19-10-9-18(23(34)27-15(2)3)13-21(19)32-25(30)29-31(26(32)36)14-22(33)28-20-12-16(4)7-8-17(20)5/h6-10,12-13,15H,1,11,14H2,2-5H3,(H,27,34)(H,28,33).
What are the key properties of 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?
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 has a molecular weight of 488.55 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 50774857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).