N-[(2S)-butan-2-yl]-2-[2-(3-methylanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C28H34N6O4 — CID 94073703

About N-[(2S)-butan-2-yl]-2-[2-(3-methylanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

N-[(2S)-butan-2-yl]-2-[2-(3-methylanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 94073703) has the molecular formula C28H34N6O4 and a molecular weight of 518.62 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[2-(3-methylanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-butan-2-yl]-2-[2-(3-methylanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• PubChem CID: 94073703
• Molecular Formula: C28H34N6O4
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.26
• IUPAC Name: N-[(2S)-butan-2-yl]-2-[2-(3-methylanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• SMILES: CC[C@H](C)NC(=O)c1ccc2c(=O)n(CCC(C)C)c3nn(CC(=O)Nc4cccc(C)c4)c(=O)n3c2c1
• InChI: InChI=1S/C28H34N6O4/c1-6-19(5)29-25(36)20-10-11-22-23(15-20)34-27(32(26(22)37)13-12-17(2)3)31-33(28(34)38)16-24(35)30-21-9-7-8-18(4)14-21/h7-11,14-15,17,19H,6,12-13,16H2,1-5H3,(H,29,36)(H,30,35)/t19-/m0/s1
• InChIKey: KGNUUPHTHDCWMX-IBGZPJMESA-N
• XLogP: 3.33
• TPSA: 119.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[2-(3-methylanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The IUPAC name of N-[(2S)-butan-2-yl]-2-[2-(3-methylanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 94073703) is N-[(2S)-butan-2-yl]-2-[2-(3-methylanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[2-(3-methylanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The canonical SMILES for N-[(2S)-butan-2-yl]-2-[2-(3-methylanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is CC[C@H](C)NC(=O)c1ccc2c(=O)n(CCC(C)C)c3nn(CC(=O)Nc4cccc(C)c4)c(=O)n3c2c1.

What is the InChIKey of N-[(2S)-butan-2-yl]-2-[2-(3-methylanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The InChIKey is KGNUUPHTHDCWMX-IBGZPJMESA-N. The full InChI is InChI=1S/C28H34N6O4/c1-6-19(5)29-25(36)20-10-11-22-23(15-20)34-27(32(26(22)37)13-12-17(2)3)31-33(28(34)38)16-24(35)30-21-9-7-8-18(4)14-21/h7-11,14-15,17,19H,6,12-13,16H2,1-5H3,(H,29,36)(H,30,35)/t19-/m0/s1.

What are the key properties of N-[(2S)-butan-2-yl]-2-[2-(3-methylanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

N-[(2S)-butan-2-yl]-2-[2-(3-methylanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 518.62 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-butan-2-yl]-2-[2-(3-methylanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 94073703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).