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

C24H31N3O — CID 11156095

IUPAC7-heptan-4-yl-2-(2-methoxyphenyl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene
SMILESCCCC(CCC)N1CCc2cn(-c3ccccc3OC)c3nc(C)cc1c23
InChIInChI=1S/C24H31N3O/c1-5-9-19(10-6-2)26-14-13-18-16-27(20-11-7-8-12-22(20)28-4)24-23(18)21(26)15-17(3)25-24/h7-8,11-12,15-16,19H,5-6,9-10,13-14H2,1-4H3
InChIKeyOVSLEUSXAAGOGG-UHFFFAOYSA-N
MW377.53 g/mol
LogP5.67
Rot. Bonds7

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

7-heptan-4-yl-2-(2-methoxyphenyl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene (PubChem CID 11156095) has the molecular formula C24H31N3O and a molecular weight of 377.53 g/mol. Its IUPAC name is 7-heptan-4-yl-2-(2-methoxyphenyl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene.

Molecular Properties

Compound Name7-heptan-4-yl-2-(2-methoxyphenyl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene
PubChem CID11156095
Molecular FormulaC24H31N3O
Molecular Weight377.53 g/mol
Exact Mass377.25
IUPAC Name7-heptan-4-yl-2-(2-methoxyphenyl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene
SMILESCCCC(CCC)N1CCc2cn(-c3ccccc3OC)c3nc(C)cc1c23
InChIInChI=1S/C24H31N3O/c1-5-9-19(10-6-2)26-14-13-18-16-27(20-11-7-8-12-22(20)28-4)24-23(18)21(26)15-17(3)25-24/h7-8,11-12,15-16,19H,5-6,9-10,13-14H2,1-4H3
InChIKeyOVSLEUSXAAGOGG-UHFFFAOYSA-N
XLogP5.67
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-heptan-4-yl-2-(2-methoxyphenyl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene?
The IUPAC name of 7-heptan-4-yl-2-(2-methoxyphenyl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene (CID 11156095) is 7-heptan-4-yl-2-(2-methoxyphenyl)-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 7-heptan-4-yl-2-(2-methoxyphenyl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene?
The canonical SMILES for 7-heptan-4-yl-2-(2-methoxyphenyl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene is CCCC(CCC)N1CCc2cn(-c3ccccc3OC)c3nc(C)cc1c23.
What is the InChIKey of 7-heptan-4-yl-2-(2-methoxyphenyl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene?
The InChIKey is OVSLEUSXAAGOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O/c1-5-9-19(10-6-2)26-14-13-18-16-27(20-11-7-8-12-22(20)28-4)24-23(18)21(26)15-17(3)25-24/h7-8,11-12,15-16,19H,5-6,9-10,13-14H2,1-4H3.
What are the key properties of 7-heptan-4-yl-2-(2-methoxyphenyl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene?
7-heptan-4-yl-2-(2-methoxyphenyl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene has a molecular weight of 377.53 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-heptan-4-yl-2-(2-methoxyphenyl)-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene is sourced from PubChem (CID 11156095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).