3-heptan-4-yl-7,11-dimethyl-10-(2-methylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;hydrochloride

C24H33ClN4 — CID 22249559

IUPAC3-heptan-4-yl-7,11-dimethyl-10-(2-methylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;hydrochloride
SMILESCCCC(CCC)N1CCc2c(C)nc3c(-c4ccccc4C)c(C)nn3c21.Cl
InChIInChI=1S/C24H32N4.ClH/c1-6-10-19(11-7-2)27-15-14-21-17(4)25-23-22(18(5)26-28(23)24(21)27)20-13-9-8-12-16(20)3;/h8-9,12-13,19H,6-7,10-11,14-15H2,1-5H3;1H
InChIKeyHLBSEARTFNCZTJ-UHFFFAOYSA-N
MW413.01 g/mol
LogP6.07
Rot. Bonds6

About 3-heptan-4-yl-7,11-dimethyl-10-(2-methylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;hydrochloride

3-heptan-4-yl-7,11-dimethyl-10-(2-methylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;hydrochloride (PubChem CID 22249559) has the molecular formula C24H33ClN4 and a molecular weight of 413.01 g/mol. Its IUPAC name is 3-heptan-4-yl-7,11-dimethyl-10-(2-methylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;hydrochloride.

Molecular Properties

Compound Name3-heptan-4-yl-7,11-dimethyl-10-(2-methylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;hydrochloride
PubChem CID22249559
Molecular FormulaC24H33ClN4
Molecular Weight413.01 g/mol
Exact Mass412.24
IUPAC Name3-heptan-4-yl-7,11-dimethyl-10-(2-methylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;hydrochloride
SMILESCCCC(CCC)N1CCc2c(C)nc3c(-c4ccccc4C)c(C)nn3c21.Cl
InChIInChI=1S/C24H32N4.ClH/c1-6-10-19(11-7-2)27-15-14-21-17(4)25-23-22(18(5)26-28(23)24(21)27)20-13-9-8-12-16(20)3;/h8-9,12-13,19H,6-7,10-11,14-15H2,1-5H3;1H
InChIKeyHLBSEARTFNCZTJ-UHFFFAOYSA-N
XLogP6.07
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.01
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-heptan-4-yl-7,11-dimethyl-10-(2-methylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-heptan-4-yl-7,11-dimethyl-10-(2-methylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;hydrochloride?
The IUPAC name of 3-heptan-4-yl-7,11-dimethyl-10-(2-methylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;hydrochloride (CID 22249559) is 3-heptan-4-yl-7,11-dimethyl-10-(2-methylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;hydrochloride.
What is the SMILES notation for 3-heptan-4-yl-7,11-dimethyl-10-(2-methylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;hydrochloride?
The canonical SMILES for 3-heptan-4-yl-7,11-dimethyl-10-(2-methylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;hydrochloride is CCCC(CCC)N1CCc2c(C)nc3c(-c4ccccc4C)c(C)nn3c21.Cl.
What is the InChIKey of 3-heptan-4-yl-7,11-dimethyl-10-(2-methylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;hydrochloride?
The InChIKey is HLBSEARTFNCZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4.ClH/c1-6-10-19(11-7-2)27-15-14-21-17(4)25-23-22(18(5)26-28(23)24(21)27)20-13-9-8-12-16(20)3;/h8-9,12-13,19H,6-7,10-11,14-15H2,1-5H3;1H.
What are the key properties of 3-heptan-4-yl-7,11-dimethyl-10-(2-methylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;hydrochloride?
3-heptan-4-yl-7,11-dimethyl-10-(2-methylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;hydrochloride has a molecular weight of 413.01 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptan-4-yl-7,11-dimethyl-10-(2-methylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene;hydrochloride is sourced from PubChem (CID 22249559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).