N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl]-4-(3-methylbutyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C26H30ClN5O3 — CID 95053979

About N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl]-4-(3-methylbutyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl]-4-(3-methylbutyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 95053979) has the molecular formula C26H30ClN5O3 and a molecular weight of 496.01 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl]-4-(3-methylbutyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl]-4-(3-methylbutyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• PubChem CID: 95053979
• Molecular Formula: C26H30ClN5O3
• Molecular Weight: 496.01 g/mol
• Exact Mass: 495.20
• IUPAC Name: N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl]-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(Cc4ccc(Cl)cc4)c(=O)n3c2c1
• InChI: InChI=1S/C26H30ClN5O3/c1-5-17(4)28-23(33)19-8-11-21-22(14-19)32-25(30(24(21)34)13-12-16(2)3)29-31(26(32)35)15-18-6-9-20(27)10-7-18/h6-11,14,16-17H,5,12-13,15H2,1-4H3,(H,28,33)/t17-/m1/s1
• InChIKey: ATCVDOGKWGQIJJ-QGZVFWFLSA-N
• XLogP: 4.09
• TPSA: 90.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.01
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl]-4-(3-methylbutyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 95053979) is N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl]-4-(3-methylbutyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

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

The canonical SMILES for N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl]-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(Cc4ccc(Cl)cc4)c(=O)n3c2c1.

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

The InChIKey is ATCVDOGKWGQIJJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H30ClN5O3/c1-5-17(4)28-23(33)19-8-11-21-22(14-19)32-25(30(24(21)34)13-12-16(2)3)29-31(26(32)35)15-18-6-9-20(27)10-7-18/h6-11,14,16-17H,5,12-13,15H2,1-4H3,(H,28,33)/t17-/m1/s1.

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

N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl]-4-(3-methylbutyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 496.01 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl]-4-(3-methylbutyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 95053979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).