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]

C22H25N3 — CID 162295719

IUPAC3,7-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]
SMILESCc1ccccc1N1C(C)c2c(n(C)c3ncccc23)C12CCCC2
InChIInChI=1S/C22H25N3/c1-15-9-4-5-11-18(15)25-16(2)19-17-10-8-14-23-21(17)24(3)20(19)22(25)12-6-7-13-22/h4-5,8-11,14,16H,6-7,12-13H2,1-3H3
InChIKeyHMPWTPXOYZFNFZ-UHFFFAOYSA-N
MW331.46 g/mol
LogP5.23
Rot. Bonds1

About 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]

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] (PubChem CID 162295719) has the molecular formula C22H25N3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name3,7-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]
PubChem CID162295719
Molecular FormulaC22H25N3
Molecular Weight331.46 g/mol
Exact Mass331.20
IUPAC Name3,7-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]
SMILESCc1ccccc1N1C(C)c2c(n(C)c3ncccc23)C12CCCC2
InChIInChI=1S/C22H25N3/c1-15-9-4-5-11-18(15)25-16(2)19-17-10-8-14-23-21(17)24(3)20(19)22(25)12-6-7-13-22/h4-5,8-11,14,16H,6-7,12-13H2,1-3H3
InChIKeyHMPWTPXOYZFNFZ-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 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] 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
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
(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
3,6-dimethyl-5-(2-methylphenyl)spiro[6H-pyrrolo[3,4-d]imidazole-4,1'-cyclohexane]
CID 162295800
1,4-dimethyl-5-(2-methylphenyl)spiro[4H-pyrrolo[3,4-b]pyrrole-6,1'-cyclohexane]
CID 162295787
3,4-dimethyl-5-(2-methylphenyl)spiro[4H-pyrrolo[3,4-d]imidazole-6,1'-cyclopentane]
CID 162295677
3-methyl-4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,1'-cyclopentane]
CID 162295958
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-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
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[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,2'-adamantane]
CID 162295947
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

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is Cc1ccccc1N1C(C)c2c(n(C)c3ncccc23)C12CCCC2.
What is the InChIKey of 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]?
The InChIKey is HMPWTPXOYZFNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3/c1-15-9-4-5-11-18(15)25-16(2)19-17-10-8-14-23-21(17)24(3)20(19)22(25)12-6-7-13-22/h4-5,8-11,14,16H,6-7,12-13H2,1-3H3.
What are the key properties of 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]?
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] 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 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] is sourced from PubChem (CID 162295719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).