(2-chlorophenyl)-(2-propylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)methanone

C24H31ClN4O — CID 74069348

IUPAC(2-chlorophenyl)-(2-propylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)methanone
SMILESCCCc1nc2n(n1)C1(CCCCC1)C1CCCCC1N2C(=O)c1ccccc1Cl
InChIInChI=1S/C24H31ClN4O/c1-2-10-21-26-23-28(22(30)17-11-4-6-13-19(17)25)20-14-7-5-12-18(20)24(29(23)27-21)15-8-3-9-16-24/h4,6,11,13,18,20H,2-3,5,7-10,12,14-16H2,1H3
InChIKeyIEOCWUYNKGTNJO-UHFFFAOYSA-N
MW426.99 g/mol
LogP5.76
Rot. Bonds3

About (2-chlorophenyl)-(2-propylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)methanone

(2-chlorophenyl)-(2-propylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)methanone (PubChem CID 74069348) has the molecular formula C24H31ClN4O and a molecular weight of 426.99 g/mol. Its IUPAC name is (2-chlorophenyl)-(2-propylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-(2-propylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)methanone
PubChem CID74069348
Molecular FormulaC24H31ClN4O
Molecular Weight426.99 g/mol
Exact Mass426.22
IUPAC Name(2-chlorophenyl)-(2-propylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)methanone
SMILESCCCc1nc2n(n1)C1(CCCCC1)C1CCCCC1N2C(=O)c1ccccc1Cl
InChIInChI=1S/C24H31ClN4O/c1-2-10-21-26-23-28(22(30)17-11-4-6-13-19(17)25)20-14-7-5-12-18(20)24(29(23)27-21)15-8-3-9-16-24/h4,6,11,13,18,20H,2-3,5,7-10,12,14-16H2,1H3
InChIKeyIEOCWUYNKGTNJO-UHFFFAOYSA-N
XLogP5.76
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.99
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2-chlorophenyl)-(2-propylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-(2-propylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)methanone?
The IUPAC name of (2-chlorophenyl)-(2-propylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)methanone (CID 74069348) is (2-chlorophenyl)-(2-propylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)methanone.
What is the SMILES notation for (2-chlorophenyl)-(2-propylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)methanone?
The canonical SMILES for (2-chlorophenyl)-(2-propylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)methanone is CCCc1nc2n(n1)C1(CCCCC1)C1CCCCC1N2C(=O)c1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)-(2-propylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)methanone?
The InChIKey is IEOCWUYNKGTNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O/c1-2-10-21-26-23-28(22(30)17-11-4-6-13-19(17)25)20-14-7-5-12-18(20)24(29(23)27-21)15-8-3-9-16-24/h4,6,11,13,18,20H,2-3,5,7-10,12,14-16H2,1H3.
What are the key properties of (2-chlorophenyl)-(2-propylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)methanone?
(2-chlorophenyl)-(2-propylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)methanone has a molecular weight of 426.99 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-(2-propylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)methanone is sourced from PubChem (CID 74069348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).