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

C20H34N6O4 — CID 74610147

IUPACN-butan-2-yl-4-methyl-1,5-dioxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-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)NC(C)C)C(=O)N3C2C1
InChIInChI=1S/C20H34N6O4/c1-6-12(4)22-17(28)13-7-8-14-15(9-13)26-19(24(5)18(14)29)23-25(20(26)30)10-16(27)21-11(2)3/h11-15,19,23H,6-10H2,1-5H3,(H,21,27)(H,22,28)
InChIKeyYUUKTOWGIVMYRK-UHFFFAOYSA-N
MW422.53 g/mol
LogP0.21
Rot. Bonds6

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

N-butan-2-yl-4-methyl-1,5-dioxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 74610147) has the molecular formula C20H34N6O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-butan-2-yl-4-methyl-1,5-dioxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-4-methyl-1,5-dioxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
PubChem CID74610147
Molecular FormulaC20H34N6O4
Molecular Weight422.53 g/mol
Exact Mass422.26
IUPAC NameN-butan-2-yl-4-methyl-1,5-dioxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-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)NC(C)C)C(=O)N3C2C1
InChIInChI=1S/C20H34N6O4/c1-6-12(4)22-17(28)13-7-8-14-15(9-13)26-19(24(5)18(14)29)23-25(20(26)30)10-16(27)21-11(2)3/h11-15,19,23H,6-10H2,1-5H3,(H,21,27)(H,22,28)
InChIKeyYUUKTOWGIVMYRK-UHFFFAOYSA-N
XLogP0.21
TPSA114.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-butan-2-yl-4-methyl-1,5-dioxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-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 N-butan-2-yl-4-methyl-1,5-dioxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The IUPAC name of N-butan-2-yl-4-methyl-1,5-dioxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 74610147) is N-butan-2-yl-4-methyl-1,5-dioxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-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 N-butan-2-yl-4-methyl-1,5-dioxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The canonical SMILES for N-butan-2-yl-4-methyl-1,5-dioxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-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)NC(C)C)C(=O)N3C2C1.
What is the InChIKey of N-butan-2-yl-4-methyl-1,5-dioxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The InChIKey is YUUKTOWGIVMYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O4/c1-6-12(4)22-17(28)13-7-8-14-15(9-13)26-19(24(5)18(14)29)23-25(20(26)30)10-16(27)21-11(2)3/h11-15,19,23H,6-10H2,1-5H3,(H,21,27)(H,22,28).
What are the key properties of N-butan-2-yl-4-methyl-1,5-dioxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
N-butan-2-yl-4-methyl-1,5-dioxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 422.53 g/mol, XLogP of 0.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-methyl-1,5-dioxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 74610147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).