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

C22H30N6O4 — CID 50775757

About 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

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 (PubChem CID 50775757) has the molecular formula C22H30N6O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 50775757
• Molecular Formula: C22H30N6O4
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.23
• IUPAC Name: 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
• SMILES: CCCn1c(=O)c2ccc(C(=O)NC(C)C)cc2n2c(=O)n(CC(=O)NC(C)CC)nc12
• InChI: InChI=1S/C22H30N6O4/c1-6-10-26-20(31)16-9-8-15(19(30)23-13(3)4)11-17(16)28-21(26)25-27(22(28)32)12-18(29)24-14(5)7-2/h8-9,11,13-14H,6-7,10,12H2,1-5H3,(H,23,30)(H,24,29)
• InChIKey: NHPFIBGNVDEMBO-UHFFFAOYSA-N
• XLogP: 1.27
• TPSA: 119.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCn1c(=O)c2ccc(C(=O)NC(C)C)cc2n2c(=O)n(CC(=O)NC(C)CC)nc12.

What is the InChIKey of 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?

The InChIKey is NHPFIBGNVDEMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O4/c1-6-10-26-20(31)16-9-8-15(19(30)23-13(3)4)11-17(16)28-21(26)25-27(22(28)32)12-18(29)24-14(5)7-2/h8-9,11,13-14H,6-7,10,12H2,1-5H3,(H,23,30)(H,24,29).

What are the key properties of 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?

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 has a molecular weight of 442.52 g/mol, XLogP of 1.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 50775757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).