2-(2-chloro-4-methylphenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene

C24H30ClN3 — CID 11189666

IUPAC2-(2-chloro-4-methylphenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene
SMILESCCCC(CCC)N1CCc2cn(-c3ccc(C)cc3Cl)c3nc(C)cc1c23
InChIInChI=1S/C24H30ClN3/c1-5-7-19(8-6-2)27-12-11-18-15-28(21-10-9-16(3)13-20(21)25)24-23(18)22(27)14-17(4)26-24/h9-10,13-15,19H,5-8,11-12H2,1-4H3
InChIKeyKZZYCCAWSHGKJQ-UHFFFAOYSA-N
MW395.98 g/mol
LogP6.63
Rot. Bonds6

About 2-(2-chloro-4-methylphenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene

2-(2-chloro-4-methylphenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene (PubChem CID 11189666) has the molecular formula C24H30ClN3 and a molecular weight of 395.98 g/mol. Its IUPAC name is 2-(2-chloro-4-methylphenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene.

Molecular Properties

Compound Name2-(2-chloro-4-methylphenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene
PubChem CID11189666
Molecular FormulaC24H30ClN3
Molecular Weight395.98 g/mol
Exact Mass395.21
IUPAC Name2-(2-chloro-4-methylphenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene
SMILESCCCC(CCC)N1CCc2cn(-c3ccc(C)cc3Cl)c3nc(C)cc1c23
InChIInChI=1S/C24H30ClN3/c1-5-7-19(8-6-2)27-12-11-18-15-28(21-10-9-16(3)13-20(21)25)24-23(18)22(27)14-17(4)26-24/h9-10,13-15,19H,5-8,11-12H2,1-4H3
InChIKeyKZZYCCAWSHGKJQ-UHFFFAOYSA-N
XLogP6.63
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.98
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methylphenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene?
The IUPAC name of 2-(2-chloro-4-methylphenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene (CID 11189666) is 2-(2-chloro-4-methylphenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene.
What is the SMILES notation for 2-(2-chloro-4-methylphenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene?
The canonical SMILES for 2-(2-chloro-4-methylphenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene is CCCC(CCC)N1CCc2cn(-c3ccc(C)cc3Cl)c3nc(C)cc1c23.
What is the InChIKey of 2-(2-chloro-4-methylphenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene?
The InChIKey is KZZYCCAWSHGKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3/c1-5-7-19(8-6-2)27-12-11-18-15-28(21-10-9-16(3)13-20(21)25)24-23(18)22(27)14-17(4)26-24/h9-10,13-15,19H,5-8,11-12H2,1-4H3.
What are the key properties of 2-(2-chloro-4-methylphenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene?
2-(2-chloro-4-methylphenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene has a molecular weight of 395.98 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methylphenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene is sourced from PubChem (CID 11189666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).