3-methyl-4-(2-methylphenyl)spiro[7-oxa-1,4,9-triazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,1'-cyclohexane]

C20H23N3O — CID 162295781

IUPAC3-methyl-4-(2-methylphenyl)spiro[7-oxa-1,4,9-triazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,1'-cyclohexane]
SMILESCc1ccccc1N1C(C)c2c(oc3nccn23)C12CCCCC2
InChIInChI=1S/C20H23N3O/c1-14-8-4-5-9-16(14)23-15(2)17-18(20(23)10-6-3-7-11-20)24-19-21-12-13-22(17)19/h4-5,8-9,12-13,15H,3,6-7,10-11H2,1-2H3
InChIKeyXIFGBCJPJZBEIL-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.98
Rot. Bonds1

About 3-methyl-4-(2-methylphenyl)spiro[7-oxa-1,4,9-triazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,1'-cyclohexane]

3-methyl-4-(2-methylphenyl)spiro[7-oxa-1,4,9-triazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,1'-cyclohexane] (PubChem CID 162295781) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-methyl-4-(2-methylphenyl)spiro[7-oxa-1,4,9-triazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,1'-cyclohexane].

Molecular Properties

Compound Name3-methyl-4-(2-methylphenyl)spiro[7-oxa-1,4,9-triazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,1'-cyclohexane]
PubChem CID162295781
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name3-methyl-4-(2-methylphenyl)spiro[7-oxa-1,4,9-triazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,1'-cyclohexane]
SMILESCc1ccccc1N1C(C)c2c(oc3nccn23)C12CCCCC2
InChIInChI=1S/C20H23N3O/c1-14-8-4-5-9-16(14)23-15(2)17-18(20(23)10-6-3-7-11-20)24-19-21-12-13-22(17)19/h4-5,8-9,12-13,15H,3,6-7,10-11H2,1-2H3
InChIKeyXIFGBCJPJZBEIL-UHFFFAOYSA-N
XLogP4.98
TPSA33.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-methyl-4-(2-methylphenyl)spiro[7-oxa-1,4,9-triazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,1'-cyclohexane] with MolForge

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

Launch Full Analysis

Related Compounds

3-methyl-4-(2-methylphenyl)spiro[7-thia-1,4,9-triazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,1'-cyclopentane]
CID 162295924
(5S)-5,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3,1'-cyclopentane]
CID 147503003
5-methyl-6-(2-methylphenyl)spiro[5H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]
CID 162295684
5,7-dimethyl-4-(2-methylphenyl)spiro[4,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-3,1'-cyclopentane]
CID 162295516
3,4-dimethyl-5-(2-methylphenyl)spiro[4H-pyrrolo[3,4-d]imidazole-6,1'-cyclopentane]
CID 162295677
3-methyl-4-(2-methylphenyl)spiro[1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-5,1'-cyclopentane]
CID 162295831
1,4-dimethyl-5-(2-methylphenyl)spiro[4H-pyrrolo[3,4-b]pyrrole-6,1'-cyclohexane]
CID 162295787
3,6-dimethyl-5-(2-methylphenyl)spiro[6H-pyrrolo[3,4-d]imidazole-4,1'-cyclohexane]
CID 162295800
4-methyl-5-(2-methylphenyl)spiro[4H-pyrrolo[3,4-d][1,2]thiazole-6,1'-cyclohexane]
CID 162295939
3,7-dimethyl-4-(2-methylphenyl)spiro[4,7,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,1'-cyclopentane]
CID 162295719
9-methyl-10-(2-methylphenyl)spiro[7-oxa-3-thia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,1'-cyclohexane]
CID 162283453
3-methyl-4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,1'-cyclopentane]
CID 162295958

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methylphenyl)spiro[7-oxa-1,4,9-triazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,1'-cyclohexane]?
The IUPAC name of 3-methyl-4-(2-methylphenyl)spiro[7-oxa-1,4,9-triazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,1'-cyclohexane] (CID 162295781) is 3-methyl-4-(2-methylphenyl)spiro[7-oxa-1,4,9-triazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,1'-cyclohexane].
What is the SMILES notation for 3-methyl-4-(2-methylphenyl)spiro[7-oxa-1,4,9-triazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,1'-cyclohexane]?
The canonical SMILES for 3-methyl-4-(2-methylphenyl)spiro[7-oxa-1,4,9-triazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,1'-cyclohexane] is Cc1ccccc1N1C(C)c2c(oc3nccn23)C12CCCCC2.
What is the InChIKey of 3-methyl-4-(2-methylphenyl)spiro[7-oxa-1,4,9-triazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,1'-cyclohexane]?
The InChIKey is XIFGBCJPJZBEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-14-8-4-5-9-16(14)23-15(2)17-18(20(23)10-6-3-7-11-20)24-19-21-12-13-22(17)19/h4-5,8-9,12-13,15H,3,6-7,10-11H2,1-2H3.
What are the key properties of 3-methyl-4-(2-methylphenyl)spiro[7-oxa-1,4,9-triazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,1'-cyclohexane]?
3-methyl-4-(2-methylphenyl)spiro[7-oxa-1,4,9-triazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,1'-cyclohexane] has a molecular weight of 321.42 g/mol, XLogP of 4.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methylphenyl)spiro[7-oxa-1,4,9-triazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,1'-cyclohexane] is sourced from PubChem (CID 162295781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).