3-chloro-4-(7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile;hydrochloride

C24H28Cl2N4 — CID 11751119

IUPAC3-chloro-4-(7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile;hydrochloride
SMILESCCCC(CCC)N1CCc2cn(-c3ccc(C#N)cc3Cl)c3nc(C)cc1c23.Cl
InChIInChI=1S/C24H27ClN4.ClH/c1-4-6-19(7-5-2)28-11-10-18-15-29(21-9-8-17(14-26)13-20(21)25)24-23(18)22(28)12-16(3)27-24;/h8-9,12-13,15,19H,4-7,10-11H2,1-3H3;1H
InChIKeyZDTBSTNMIBAJGX-UHFFFAOYSA-N
MW443.42 g/mol
LogP6.61
Rot. Bonds6

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

3-chloro-4-(7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile;hydrochloride (PubChem CID 11751119) has the molecular formula C24H28Cl2N4 and a molecular weight of 443.42 g/mol. Its IUPAC name is 3-chloro-4-(7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile;hydrochloride.

Molecular Properties

Compound Name3-chloro-4-(7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile;hydrochloride
PubChem CID11751119
Molecular FormulaC24H28Cl2N4
Molecular Weight443.42 g/mol
Exact Mass442.17
IUPAC Name3-chloro-4-(7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile;hydrochloride
SMILESCCCC(CCC)N1CCc2cn(-c3ccc(C#N)cc3Cl)c3nc(C)cc1c23.Cl
InChIInChI=1S/C24H27ClN4.ClH/c1-4-6-19(7-5-2)28-11-10-18-15-29(21-9-8-17(14-26)13-20(21)25)24-23(18)22(28)12-16(3)27-24;/h8-9,12-13,15,19H,4-7,10-11H2,1-3H3;1H
InChIKeyZDTBSTNMIBAJGX-UHFFFAOYSA-N
XLogP6.61
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.42
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-chloro-4-(7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile;hydrochloride with MolForge

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Related Compounds

3-chloro-4-(7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile
CID 11751120
3-chloro-4-(10-methyl-2-pentan-3-yl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-7-yl)benzonitrile
CID 10134352
3-chloro-4-(2-heptan-4-yl-10-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-7-yl)benzonitrile
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3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzonitrile
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3-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile;hydrochloride?
The IUPAC name of 3-chloro-4-(7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile;hydrochloride (CID 11751119) is 3-chloro-4-(7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile;hydrochloride.
What is the SMILES notation for 3-chloro-4-(7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile;hydrochloride?
The canonical SMILES for 3-chloro-4-(7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile;hydrochloride is CCCC(CCC)N1CCc2cn(-c3ccc(C#N)cc3Cl)c3nc(C)cc1c23.Cl.
What is the InChIKey of 3-chloro-4-(7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile;hydrochloride?
The InChIKey is ZDTBSTNMIBAJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4.ClH/c1-4-6-19(7-5-2)28-11-10-18-15-29(21-9-8-17(14-26)13-20(21)25)24-23(18)22(28)12-16(3)27-24;/h8-9,12-13,15,19H,4-7,10-11H2,1-3H3;1H.
What are the key properties of 3-chloro-4-(7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile;hydrochloride?
3-chloro-4-(7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile;hydrochloride has a molecular weight of 443.42 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile;hydrochloride is sourced from PubChem (CID 11751119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).