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]

C21H23N3 — CID 162295831

IUPAC3-methyl-4-(2-methylphenyl)spiro[1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-5,1'-cyclopentane]
SMILESCc1ccccc1N1C(C)c2c(nc3ccccn23)C12CCCC2
InChIInChI=1S/C21H23N3/c1-15-9-3-4-10-17(15)24-16(2)19-20(21(24)12-6-7-13-21)22-18-11-5-8-14-23(18)19/h3-5,8-11,14,16H,6-7,12-13H2,1-2H3
InChIKeyNCFWBJOGHCUNSS-UHFFFAOYSA-N
MW317.44 g/mol
LogP4.99
Rot. Bonds1

About 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]

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] (PubChem CID 162295831) has the molecular formula C21H23N3 and a molecular weight of 317.44 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name3-methyl-4-(2-methylphenyl)spiro[1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-5,1'-cyclopentane]
PubChem CID162295831
Molecular FormulaC21H23N3
Molecular Weight317.44 g/mol
Exact Mass317.19
IUPAC Name3-methyl-4-(2-methylphenyl)spiro[1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-5,1'-cyclopentane]
SMILESCc1ccccc1N1C(C)c2c(nc3ccccn23)C12CCCC2
InChIInChI=1S/C21H23N3/c1-15-9-3-4-10-17(15)24-16(2)19-20(21(24)12-6-7-13-21)22-18-11-5-8-14-23(18)19/h3-5,8-11,14,16H,6-7,12-13H2,1-2H3
InChIKeyNCFWBJOGHCUNSS-UHFFFAOYSA-N
XLogP4.99
TPSA20.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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] with MolForge

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Related Compounds

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
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
4-methyl-5-(2-methylphenyl)spiro[4H-pyrrolo[3,4-d][1,2]thiazole-6,1'-cyclohexane]
CID 162295939
(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
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
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
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
6,8-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole
CID 115403169

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is Cc1ccccc1N1C(C)c2c(nc3ccccn23)C12CCCC2.
What is the InChIKey of 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]?
The InChIKey is NCFWBJOGHCUNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3/c1-15-9-3-4-10-17(15)24-16(2)19-20(21(24)12-6-7-13-21)22-18-11-5-8-14-23(18)19/h3-5,8-11,14,16H,6-7,12-13H2,1-2H3.
What are the key properties of 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]?
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] has a molecular weight of 317.44 g/mol, XLogP of 4.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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] is sourced from PubChem (CID 162295831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).