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

C27H38ClN5O3 — CID 75547905

IUPAC2-[(3-chlorophenyl)methyl]-N-cyclopentyl-4-(3-methylbutyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCC(C)CCN1C(=O)C2CCC(C(=O)NC3CCCC3)CC2N2C(=O)N(Cc3cccc(Cl)c3)NC12
InChIInChI=1S/C27H38ClN5O3/c1-17(2)12-13-31-25(35)22-11-10-19(24(34)29-21-8-3-4-9-21)15-23(22)33-26(31)30-32(27(33)36)16-18-6-5-7-20(28)14-18/h5-7,14,17,19,21-23,26,30H,3-4,8-13,15-16H2,1-2H3,(H,29,34)
InChIKeyCOBVNHSUYHAFBZ-UHFFFAOYSA-N
MW516.09 g/mol
LogP4.10
Rot. Bonds7

About 2-[(3-chlorophenyl)methyl]-N-cyclopentyl-4-(3-methylbutyl)-1,5-dioxo-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-4-(3-methylbutyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 75547905) has the molecular formula C27H38ClN5O3 and a molecular weight of 516.09 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-N-cyclopentyl-4-(3-methylbutyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-N-cyclopentyl-4-(3-methylbutyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
PubChem CID75547905
Molecular FormulaC27H38ClN5O3
Molecular Weight516.09 g/mol
Exact Mass515.27
IUPAC Name2-[(3-chlorophenyl)methyl]-N-cyclopentyl-4-(3-methylbutyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCC(C)CCN1C(=O)C2CCC(C(=O)NC3CCCC3)CC2N2C(=O)N(Cc3cccc(Cl)c3)NC12
InChIInChI=1S/C27H38ClN5O3/c1-17(2)12-13-31-25(35)22-11-10-19(24(34)29-21-8-3-4-9-21)15-23(22)33-26(31)30-32(27(33)36)16-18-6-5-7-20(28)14-18/h5-7,14,17,19,21-23,26,30H,3-4,8-13,15-16H2,1-2H3,(H,29,34)
InChIKeyCOBVNHSUYHAFBZ-UHFFFAOYSA-N
XLogP4.10
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.09
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-N-cyclopentyl-4-(3-methylbutyl)-1,5-dioxo-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-4-(3-methylbutyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 75547905) is 2-[(3-chlorophenyl)methyl]-N-cyclopentyl-4-(3-methylbutyl)-1,5-dioxo-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-4-(3-methylbutyl)-1,5-dioxo-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-4-(3-methylbutyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is CC(C)CCN1C(=O)C2CCC(C(=O)NC3CCCC3)CC2N2C(=O)N(Cc3cccc(Cl)c3)NC12.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-N-cyclopentyl-4-(3-methylbutyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The InChIKey is COBVNHSUYHAFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38ClN5O3/c1-17(2)12-13-31-25(35)22-11-10-19(24(34)29-21-8-3-4-9-21)15-23(22)33-26(31)30-32(27(33)36)16-18-6-5-7-20(28)14-18/h5-7,14,17,19,21-23,26,30H,3-4,8-13,15-16H2,1-2H3,(H,29,34).
What are the key properties of 2-[(3-chlorophenyl)methyl]-N-cyclopentyl-4-(3-methylbutyl)-1,5-dioxo-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-4-(3-methylbutyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 516.09 g/mol, XLogP of 4.10, 7 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-4-(3-methylbutyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 75547905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).