N-butan-2-yl-1,5-dioxo-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C28H32N6O4 — CID 50775212

IUPACN-butan-2-yl-1,5-dioxo-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCCC(C)NC(=O)c1ccc2c(=O)n(C(C)C)c3nn(Cc4ccc(N5CCCC5=O)cc4)c(=O)n3c2c1
InChIInChI=1S/C28H32N6O4/c1-5-18(4)29-25(36)20-10-13-22-23(15-20)34-27(33(17(2)3)26(22)37)30-32(28(34)38)16-19-8-11-21(12-9-19)31-14-6-7-24(31)35/h8-13,15,17-18H,5-7,14,16H2,1-4H3,(H,29,36)
InChIKeyIRVUDLGXZOQYOM-UHFFFAOYSA-N
MW516.60 g/mol
LogP3.10
Rot. Bonds7

About N-butan-2-yl-1,5-dioxo-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

N-butan-2-yl-1,5-dioxo-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 50775212) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is N-butan-2-yl-1,5-dioxo-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-1,5-dioxo-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
PubChem CID50775212
Molecular FormulaC28H32N6O4
Molecular Weight516.60 g/mol
Exact Mass516.25
IUPAC NameN-butan-2-yl-1,5-dioxo-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCCC(C)NC(=O)c1ccc2c(=O)n(C(C)C)c3nn(Cc4ccc(N5CCCC5=O)cc4)c(=O)n3c2c1
InChIInChI=1S/C28H32N6O4/c1-5-18(4)29-25(36)20-10-13-22-23(15-20)34-27(33(17(2)3)26(22)37)30-32(28(34)38)16-19-8-11-21(12-9-19)31-14-6-7-24(31)35/h8-13,15,17-18H,5-7,14,16H2,1-4H3,(H,29,36)
InChIKeyIRVUDLGXZOQYOM-UHFFFAOYSA-N
XLogP3.10
TPSA110.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-methylpropyl)-1,5-dioxo-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774891
N-[(2S)-butan-2-yl]-2-[(2-chloro-6-fluorophenyl)methyl]-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 30849328
N-butan-2-yl-4-methyl-2-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775204
N-butan-2-yl-2-[(4-fluorophenyl)methyl]-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775229
2-[(2-chlorophenyl)methyl]-1,5-dioxo-N,4-di(propan-2-yl)-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775090
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
N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl]-4-(3-methylbutyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 95053979
2-[(2-methylphenyl)methyl]-1,5-dioxo-N,4-di(propan-2-yl)-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775089
N-butan-2-yl-2-[2-(3-methoxyphenyl)-2-oxoethyl]-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775341
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
1,5-dioxo-2-phenacyl-N,4-di(propan-2-yl)-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775359
4-benzyl-N-butan-2-yl-2-[(2-fluorophenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775272

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-1,5-dioxo-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The IUPAC name of N-butan-2-yl-1,5-dioxo-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 50775212) is N-butan-2-yl-1,5-dioxo-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.
What is the SMILES notation for N-butan-2-yl-1,5-dioxo-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The canonical SMILES for N-butan-2-yl-1,5-dioxo-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is CCC(C)NC(=O)c1ccc2c(=O)n(C(C)C)c3nn(Cc4ccc(N5CCCC5=O)cc4)c(=O)n3c2c1.
What is the InChIKey of N-butan-2-yl-1,5-dioxo-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The InChIKey is IRVUDLGXZOQYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4/c1-5-18(4)29-25(36)20-10-13-22-23(15-20)34-27(33(17(2)3)26(22)37)30-32(28(34)38)16-19-8-11-21(12-9-19)31-14-6-7-24(31)35/h8-13,15,17-18H,5-7,14,16H2,1-4H3,(H,29,36).
What are the key properties of N-butan-2-yl-1,5-dioxo-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
N-butan-2-yl-1,5-dioxo-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-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 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-1,5-dioxo-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50775212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).