3-[1,5-dioxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide

C21H28N6O4 — CID 50836788

IUPAC3-[1,5-dioxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC(=O)NC(C)C)nc12
InChIInChI=1S/C21H28N6O4/c1-13(2)11-22-17(28)9-10-25-19(30)15-7-5-6-8-16(15)27-20(25)24-26(21(27)31)12-18(29)23-14(3)4/h5-8,13-14H,9-12H2,1-4H3,(H,22,28)(H,23,29)
InChIKeySLULOMUDBZXTGG-UHFFFAOYSA-N
MW428.49 g/mol
LogP0.50
Rot. Bonds8

About 3-[1,5-dioxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide

3-[1,5-dioxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide (PubChem CID 50836788) has the molecular formula C21H28N6O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-[1,5-dioxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name3-[1,5-dioxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide
PubChem CID50836788
Molecular FormulaC21H28N6O4
Molecular Weight428.49 g/mol
Exact Mass428.22
IUPAC Name3-[1,5-dioxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC(=O)NC(C)C)nc12
InChIInChI=1S/C21H28N6O4/c1-13(2)11-22-17(28)9-10-25-19(30)15-7-5-6-8-16(15)27-20(25)24-26(21(27)31)12-18(29)23-14(3)4/h5-8,13-14H,9-12H2,1-4H3,(H,22,28)(H,23,29)
InChIKeySLULOMUDBZXTGG-UHFFFAOYSA-N
XLogP0.50
TPSA119.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[1,5-dioxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide with MolForge

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Related Compounds

3-[2-[2-(benzylamino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
CID 50836940
3-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
CID 50836837
3-[2-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
CID 50836943
3-[2-[2-(3-fluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
CID 50836942
3-[2-(cyanomethyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
CID 46393365
3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
CID 50836838
3-[2-[(4-chlorophenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
CID 50836818
N-[(2R)-butan-2-yl]-3-[2-[2-(2-chloroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide
CID 94199008
3-[1-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide
CID 92898419
N-butan-2-yl-3-[2-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide
CID 50836907
2-[4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 50768759
N-butan-2-yl-3-[2-[(2-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide
CID 53199885

Frequently Asked Questions

What is the IUPAC name of 3-[1,5-dioxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide?
The IUPAC name of 3-[1,5-dioxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide (CID 50836788) is 3-[1,5-dioxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 3-[1,5-dioxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 3-[1,5-dioxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC(=O)NC(C)C)nc12.
What is the InChIKey of 3-[1,5-dioxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide?
The InChIKey is SLULOMUDBZXTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O4/c1-13(2)11-22-17(28)9-10-25-19(30)15-7-5-6-8-16(15)27-20(25)24-26(21(27)31)12-18(29)23-14(3)4/h5-8,13-14H,9-12H2,1-4H3,(H,22,28)(H,23,29).
What are the key properties of 3-[1,5-dioxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide?
3-[1,5-dioxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide has a molecular weight of 428.49 g/mol, XLogP of 0.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,5-dioxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 50836788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).