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]

C22H25N3 — CID 162295516

IUPAC5,7-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]
SMILESCc1ccccc1N1C(C)c2c(c3ncccc3n2C)C12CCCC2
InChIInChI=1S/C22H25N3/c1-15-9-4-5-10-17(15)25-16(2)21-19(22(25)12-6-7-13-22)20-18(24(21)3)11-8-14-23-20/h4-5,8-11,14,16H,6-7,12-13H2,1-3H3
InChIKeyUTDWQTUJGCVJQT-UHFFFAOYSA-N
MW331.46 g/mol
LogP5.23
Rot. Bonds1

About 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]

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] (PubChem CID 162295516) has the molecular formula C22H25N3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name5,7-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]
PubChem CID162295516
Molecular FormulaC22H25N3
Molecular Weight331.46 g/mol
Exact Mass331.20
IUPAC Name5,7-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]
SMILESCc1ccccc1N1C(C)c2c(c3ncccc3n2C)C12CCCC2
InChIInChI=1S/C22H25N3/c1-15-9-4-5-10-17(15)25-16(2)21-19(22(25)12-6-7-13-22)20-18(24(21)3)11-8-14-23-20/h4-5,8-11,14,16H,6-7,12-13H2,1-3H3
InChIKeyUTDWQTUJGCVJQT-UHFFFAOYSA-N
XLogP5.23
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.46
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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] 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
(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-thia-1,4,9-triazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,1'-cyclopentane]
CID 162295924
3,4-dimethyl-5-(2-methylphenyl)spiro[4H-pyrrolo[3,4-d]imidazole-6,1'-cyclopentane]
CID 162295677
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-oxa-1,4,9-triazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,1'-cyclohexane]
CID 162295781
3,6-dimethyl-5-(2-methylphenyl)spiro[6H-pyrrolo[3,4-d]imidazole-4,1'-cyclohexane]
CID 162295800
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
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
4-methyl-5-(2-methylphenyl)spiro[4H-pyrrolo[3,4-d][1,2]thiazole-6,1'-cyclohexane]
CID 162295939
5,6-dimethyl-6,7-dihydropyrido[3,2-b]indole
CID 163994606

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is Cc1ccccc1N1C(C)c2c(c3ncccc3n2C)C12CCCC2.
What is the InChIKey of 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]?
The InChIKey is UTDWQTUJGCVJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3/c1-15-9-4-5-10-17(15)25-16(2)21-19(22(25)12-6-7-13-22)20-18(24(21)3)11-8-14-23-20/h4-5,8-11,14,16H,6-7,12-13H2,1-3H3.
What are the key properties of 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]?
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] has a molecular weight of 331.46 g/mol, XLogP of 5.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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] is sourced from PubChem (CID 162295516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).