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

C23H28ClN5 — CID 69294969

IUPAC3-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
SMILESCCCC(CCC)N1CC2CCN(c3ccc(C#N)cc3Cl)c3nc(C)nc1c32
InChIInChI=1S/C23H28ClN5/c1-4-6-18(7-5-2)29-14-17-10-11-28(20-9-8-16(13-25)12-19(20)24)22-21(17)23(29)27-15(3)26-22/h8-9,12,17-18H,4-7,10-11,14H2,1-3H3
InChIKeyKCFGEWFNSJKNME-UHFFFAOYSA-N
MW409.97 g/mol
LogP5.72
Rot. Bonds6

About 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

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 (PubChem CID 69294969) has the molecular formula C23H28ClN5 and a molecular weight of 409.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID69294969
Molecular FormulaC23H28ClN5
Molecular Weight409.97 g/mol
Exact Mass409.20
IUPAC Name3-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
SMILESCCCC(CCC)N1CC2CCN(c3ccc(C#N)cc3Cl)c3nc(C)nc1c32
InChIInChI=1S/C23H28ClN5/c1-4-6-18(7-5-2)29-14-17-10-11-28(20-9-8-16(13-25)12-19(20)24)22-21(17)23(29)27-15(3)26-22/h8-9,12,17-18H,4-7,10-11,14H2,1-3H3
InChIKeyKCFGEWFNSJKNME-UHFFFAOYSA-N
XLogP5.72
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.97
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 69294969) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(CCC)N1CC2CCN(c3ccc(C#N)cc3Cl)c3nc(C)nc1c32.
What is the InChIKey of 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?
The InChIKey is KCFGEWFNSJKNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5/c1-4-6-18(7-5-2)29-14-17-10-11-28(20-9-8-16(13-25)12-19(20)24)22-21(17)23(29)27-15(3)26-22/h8-9,12,17-18H,4-7,10-11,14H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 409.97 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69294969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).