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

C26H29N5O5 — CID 50775341

About 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

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 (PubChem CID 50775341) has the molecular formula C26H29N5O5 and a molecular weight of 491.55 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 50775341
• Molecular Formula: C26H29N5O5
• Molecular Weight: 491.55 g/mol
• Exact Mass: 491.22
• IUPAC Name: 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
• SMILES: CCC(C)NC(=O)c1ccc2c(=O)n(C(C)C)c3nn(CC(=O)c4cccc(OC)c4)c(=O)n3c2c1
• InChI: InChI=1S/C26H29N5O5/c1-6-16(4)27-23(33)18-10-11-20-21(13-18)31-25(30(15(2)3)24(20)34)28-29(26(31)35)14-22(32)17-8-7-9-19(12-17)36-5/h7-13,15-16H,6,14H2,1-5H3,(H,27,33)
• InChIKey: NBJNGEYDPWQIFY-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 116.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.55
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCC(C)NC(=O)c1ccc2c(=O)n(C(C)C)c3nn(CC(=O)c4cccc(OC)c4)c(=O)n3c2c1.

What is the InChIKey of 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?

The InChIKey is NBJNGEYDPWQIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O5/c1-6-16(4)27-23(33)18-10-11-20-21(13-18)31-25(30(15(2)3)24(20)34)28-29(26(31)35)14-22(32)17-8-7-9-19(12-17)36-5/h7-13,15-16H,6,14H2,1-5H3,(H,27,33).

What are the key properties of 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?

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 has a molecular weight of 491.55 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 50775341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).