2-[(3-chlorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C25H34ClN5O3 — CID 74926262

About 2-[(3-chlorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

2-[(3-chlorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 74926262) has the molecular formula C25H34ClN5O3 and a molecular weight of 488.03 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: 2-[(3-chlorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• PubChem CID: 74926262
• Molecular Formula: C25H34ClN5O3
• Molecular Weight: 488.03 g/mol
• Exact Mass: 487.24
• IUPAC Name: 2-[(3-chlorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• SMILES: CCCN1C(=O)C2CCC(C(=O)NC3CCCC3)CC2N2C(=O)N(Cc3cccc(Cl)c3)NC12
• InChI: InChI=1S/C25H34ClN5O3/c1-2-12-29-23(33)20-11-10-17(22(32)27-19-8-3-4-9-19)14-21(20)31-24(29)28-30(25(31)34)15-16-6-5-7-18(26)13-16/h5-7,13,17,19-21,24,28H,2-4,8-12,14-15H2,1H3,(H,27,32)
• InChIKey: YWHVNJABCLRMEG-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 84.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.03
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The IUPAC name of 2-[(3-chlorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 74926262) is 2-[(3-chlorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propyl-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 2-[(3-chlorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The canonical SMILES for 2-[(3-chlorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is CCCN1C(=O)C2CCC(C(=O)NC3CCCC3)CC2N2C(=O)N(Cc3cccc(Cl)c3)NC12.

What is the InChIKey of 2-[(3-chlorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The InChIKey is YWHVNJABCLRMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN5O3/c1-2-12-29-23(33)20-11-10-17(22(32)27-19-8-3-4-9-19)14-21(20)31-24(29)28-30(25(31)34)15-16-6-5-7-18(26)13-16/h5-7,13,17,19-21,24,28H,2-4,8-12,14-15H2,1H3,(H,27,32).

What are the key properties of 2-[(3-chlorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

2-[(3-chlorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 488.03 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chlorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 74926262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).