2-(2-anilino-2-oxoethyl)-N-butan-2-yl-4-methyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C23H32N6O4 — CID 75118366

IUPAC2-(2-anilino-2-oxoethyl)-N-butan-2-yl-4-methyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCCC(C)NC(=O)C1CCC2C(=O)N(C)C3NN(CC(=O)Nc4ccccc4)C(=O)N3C2C1
InChIInChI=1S/C23H32N6O4/c1-4-14(2)24-20(31)15-10-11-17-18(12-15)29-22(27(3)21(17)32)26-28(23(29)33)13-19(30)25-16-8-6-5-7-9-16/h5-9,14-15,17-18,22,26H,4,10-13H2,1-3H3,(H,24,31)(H,25,30)
InChIKeyQNHSIDMPJHSJNM-UHFFFAOYSA-N
MW456.55 g/mol
LogP1.32
Rot. Bonds6

About 2-(2-anilino-2-oxoethyl)-N-butan-2-yl-4-methyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

2-(2-anilino-2-oxoethyl)-N-butan-2-yl-4-methyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 75118366) has the molecular formula C23H32N6O4 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-(2-anilino-2-oxoethyl)-N-butan-2-yl-4-methyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

Compound Name2-(2-anilino-2-oxoethyl)-N-butan-2-yl-4-methyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
PubChem CID75118366
Molecular FormulaC23H32N6O4
Molecular Weight456.55 g/mol
Exact Mass456.25
IUPAC Name2-(2-anilino-2-oxoethyl)-N-butan-2-yl-4-methyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCCC(C)NC(=O)C1CCC2C(=O)N(C)C3NN(CC(=O)Nc4ccccc4)C(=O)N3C2C1
InChIInChI=1S/C23H32N6O4/c1-4-14(2)24-20(31)15-10-11-17-18(12-15)29-22(27(3)21(17)32)26-28(23(29)33)13-19(30)25-16-8-6-5-7-9-16/h5-9,14-15,17-18,22,26H,4,10-13H2,1-3H3,(H,24,31)(H,25,30)
InChIKeyQNHSIDMPJHSJNM-UHFFFAOYSA-N
XLogP1.32
TPSA114.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(2-anilino-2-oxoethyl)-N-butan-2-yl-4-methyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-anilino-2-oxoethyl)-N-butan-2-yl-4-methyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The IUPAC name of 2-(2-anilino-2-oxoethyl)-N-butan-2-yl-4-methyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 75118366) is 2-(2-anilino-2-oxoethyl)-N-butan-2-yl-4-methyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.
What is the SMILES notation for 2-(2-anilino-2-oxoethyl)-N-butan-2-yl-4-methyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The canonical SMILES for 2-(2-anilino-2-oxoethyl)-N-butan-2-yl-4-methyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is CCC(C)NC(=O)C1CCC2C(=O)N(C)C3NN(CC(=O)Nc4ccccc4)C(=O)N3C2C1.
What is the InChIKey of 2-(2-anilino-2-oxoethyl)-N-butan-2-yl-4-methyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The InChIKey is QNHSIDMPJHSJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O4/c1-4-14(2)24-20(31)15-10-11-17-18(12-15)29-22(27(3)21(17)32)26-28(23(29)33)13-19(30)25-16-8-6-5-7-9-16/h5-9,14-15,17-18,22,26H,4,10-13H2,1-3H3,(H,24,31)(H,25,30).
What are the key properties of 2-(2-anilino-2-oxoethyl)-N-butan-2-yl-4-methyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
2-(2-anilino-2-oxoethyl)-N-butan-2-yl-4-methyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-anilino-2-oxoethyl)-N-butan-2-yl-4-methyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 75118366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).