1-(2-phenylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)butan-1-one

C24H32N4O — CID 74069259

IUPAC1-(2-phenylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)butan-1-one
SMILESCCCC(=O)N1c2nc(-c3ccccc3)nn2C2(CCCCC2)C2CCCCC21
InChIInChI=1S/C24H32N4O/c1-2-11-21(29)27-20-15-8-7-14-19(20)24(16-9-4-10-17-24)28-23(27)25-22(26-28)18-12-5-3-6-13-18/h3,5-6,12-13,19-20H,2,4,7-11,14-17H2,1H3
InChIKeyWLYQBVZBEPQZCY-UHFFFAOYSA-N
MW392.55 g/mol
LogP5.31
Rot. Bonds3

About 1-(2-phenylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)butan-1-one

1-(2-phenylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)butan-1-one (PubChem CID 74069259) has the molecular formula C24H32N4O and a molecular weight of 392.55 g/mol. Its IUPAC name is 1-(2-phenylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)butan-1-one.

Molecular Properties

Compound Name1-(2-phenylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)butan-1-one
PubChem CID74069259
Molecular FormulaC24H32N4O
Molecular Weight392.55 g/mol
Exact Mass392.26
IUPAC Name1-(2-phenylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)butan-1-one
SMILESCCCC(=O)N1c2nc(-c3ccccc3)nn2C2(CCCCC2)C2CCCCC21
InChIInChI=1S/C24H32N4O/c1-2-11-21(29)27-20-15-8-7-14-19(20)24(16-9-4-10-17-24)28-23(27)25-22(26-28)18-12-5-3-6-13-18/h3,5-6,12-13,19-20H,2,4,7-11,14-17H2,1H3
InChIKeyWLYQBVZBEPQZCY-UHFFFAOYSA-N
XLogP5.31
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.55
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)butan-1-one?
The IUPAC name of 1-(2-phenylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)butan-1-one (CID 74069259) is 1-(2-phenylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)butan-1-one.
What is the SMILES notation for 1-(2-phenylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)butan-1-one?
The canonical SMILES for 1-(2-phenylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)butan-1-one is CCCC(=O)N1c2nc(-c3ccccc3)nn2C2(CCCCC2)C2CCCCC21.
What is the InChIKey of 1-(2-phenylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)butan-1-one?
The InChIKey is WLYQBVZBEPQZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O/c1-2-11-21(29)27-20-15-8-7-14-19(20)24(16-9-4-10-17-24)28-23(27)25-22(26-28)18-12-5-3-6-13-18/h3,5-6,12-13,19-20H,2,4,7-11,14-17H2,1H3.
What are the key properties of 1-(2-phenylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)butan-1-one?
1-(2-phenylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)butan-1-one has a molecular weight of 392.55 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)butan-1-one is sourced from PubChem (CID 74069259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).