(3-methylphenyl)-spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-ylmethanone

C22H28N4O — CID 73220499

IUPAC(3-methylphenyl)-spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-ylmethanone
SMILESCc1cccc(C(=O)N2c3ncnn3C3(CCCCC3)C3CCCCC32)c1
InChIInChI=1S/C22H28N4O/c1-16-8-7-9-17(14-16)20(27)25-19-11-4-3-10-18(19)22(12-5-2-6-13-22)26-21(25)23-15-24-26/h7-9,14-15,18-19H,2-6,10-13H2,1H3
InChIKeyVDIDWFHWEIWVBP-UHFFFAOYSA-N
MW364.49 g/mol
LogP4.47
Rot. Bonds1

About (3-methylphenyl)-spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-ylmethanone

(3-methylphenyl)-spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-ylmethanone (PubChem CID 73220499) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is (3-methylphenyl)-spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-ylmethanone.

Molecular Properties

Compound Name(3-methylphenyl)-spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-ylmethanone
PubChem CID73220499
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name(3-methylphenyl)-spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-ylmethanone
SMILESCc1cccc(C(=O)N2c3ncnn3C3(CCCCC3)C3CCCCC32)c1
InChIInChI=1S/C22H28N4O/c1-16-8-7-9-17(14-16)20(27)25-19-11-4-3-10-18(19)22(12-5-2-6-13-22)26-21(25)23-15-24-26/h7-9,14-15,18-19H,2-6,10-13H2,1H3
InChIKeyVDIDWFHWEIWVBP-UHFFFAOYSA-N
XLogP4.47
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3-methylphenyl)-spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-ylmethanone?
The IUPAC name of (3-methylphenyl)-spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-ylmethanone (CID 73220499) is (3-methylphenyl)-spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-ylmethanone.
What is the SMILES notation for (3-methylphenyl)-spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-ylmethanone?
The canonical SMILES for (3-methylphenyl)-spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-ylmethanone is Cc1cccc(C(=O)N2c3ncnn3C3(CCCCC3)C3CCCCC32)c1.
What is the InChIKey of (3-methylphenyl)-spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-ylmethanone?
The InChIKey is VDIDWFHWEIWVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O/c1-16-8-7-9-17(14-16)20(27)25-19-11-4-3-10-18(19)22(12-5-2-6-13-22)26-21(25)23-15-24-26/h7-9,14-15,18-19H,2-6,10-13H2,1H3.
What are the key properties of (3-methylphenyl)-spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-ylmethanone?
(3-methylphenyl)-spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-ylmethanone has a molecular weight of 364.49 g/mol, XLogP of 4.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-ylmethanone is sourced from PubChem (CID 73220499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).