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

C24H27ClN4 — CID 11751120

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
SMILESCCCC(CCC)N1CCc2cn(-c3ccc(C#N)cc3Cl)c3nc(C)cc1c23
InChIInChI=1S/C24H27ClN4/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
InChIKeyISFGEJZQCUTQBZ-UHFFFAOYSA-N
MW406.96 g/mol
LogP6.19
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

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 (PubChem CID 11751120) has the molecular formula C24H27ClN4 and a molecular weight of 406.96 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.

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
PubChem CID11751120
Molecular FormulaC24H27ClN4
Molecular Weight406.96 g/mol
Exact Mass406.19
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
SMILESCCCC(CCC)N1CCc2cn(-c3ccc(C#N)cc3Cl)c3nc(C)cc1c23
InChIInChI=1S/C24H27ClN4/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
InChIKeyISFGEJZQCUTQBZ-UHFFFAOYSA-N
XLogP6.19
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.96
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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?
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 (CID 11751120) 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.
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?
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 is CCCC(CCC)N1CCc2cn(-c3ccc(C#N)cc3Cl)c3nc(C)cc1c23.
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?
The InChIKey is ISFGEJZQCUTQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4/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.
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?
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 has a molecular weight of 406.96 g/mol, XLogP of 6.19, 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 is sourced from PubChem (CID 11751120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).