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]

C19H21N3S — CID 162295924

IUPAC3-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]
SMILESCc1ccccc1N1C(C)c2c(sc3nccn23)C12CCCC2
InChIInChI=1S/C19H21N3S/c1-13-7-3-4-8-15(13)22-14(2)16-17(19(22)9-5-6-10-19)23-18-20-11-12-21(16)18/h3-4,7-8,11-12,14H,5-6,9-10H2,1-2H3
InChIKeyPIJDFTYBQZZTFP-UHFFFAOYSA-N
MW323.46 g/mol
LogP5.05
Rot. Bonds1

About 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]

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] (PubChem CID 162295924) has the molecular formula C19H21N3S and a molecular weight of 323.46 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name3-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]
PubChem CID162295924
Molecular FormulaC19H21N3S
Molecular Weight323.46 g/mol
Exact Mass323.15
IUPAC Name3-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]
SMILESCc1ccccc1N1C(C)c2c(sc3nccn23)C12CCCC2
InChIInChI=1S/C19H21N3S/c1-13-7-3-4-8-15(13)22-14(2)16-17(19(22)9-5-6-10-19)23-18-20-11-12-21(16)18/h3-4,7-8,11-12,14H,5-6,9-10H2,1-2H3
InChIKeyPIJDFTYBQZZTFP-UHFFFAOYSA-N
XLogP5.05
TPSA20.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.46
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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] 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

(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
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
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
5-methyl-6-(2-methylphenyl)spiro[5H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]
CID 162295684
3,4-dimethyl-5-(2-methylphenyl)spiro[4H-pyrrolo[3,4-d]imidazole-6,1'-cyclopentane]
CID 162295677
4-methyl-5-(2-methylphenyl)spiro[4H-pyrrolo[3,4-d][1,2]thiazole-6,1'-cyclohexane]
CID 162295939
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is Cc1ccccc1N1C(C)c2c(sc3nccn23)C12CCCC2.
What is the InChIKey of 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]?
The InChIKey is PIJDFTYBQZZTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3S/c1-13-7-3-4-8-15(13)22-14(2)16-17(19(22)9-5-6-10-19)23-18-20-11-12-21(16)18/h3-4,7-8,11-12,14H,5-6,9-10H2,1-2H3.
What are the key properties of 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]?
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] has a molecular weight of 323.46 g/mol, XLogP of 5.05, 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-thia-1,4,9-triazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,1'-cyclopentane] is sourced from PubChem (CID 162295924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).