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

C21H22ClN5 — CID 10134352

IUPAC3-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
SMILESCCC(CC)n1cc2c3c(nc(C)nc31)N(c1ccc(C#N)cc1Cl)CC2
InChIInChI=1S/C21H22ClN5/c1-4-16(5-2)27-12-15-8-9-26(18-7-6-14(11-23)10-17(18)22)20-19(15)21(27)25-13(3)24-20/h6-7,10,12,16H,4-5,8-9H2,1-3H3
InChIKeyFCKNYMJOHKWEJH-UHFFFAOYSA-N
MW379.90 g/mol
LogP5.32
Rot. Bonds4

About 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

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 (PubChem CID 10134352) has the molecular formula C21H22ClN5 and a molecular weight of 379.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID10134352
Molecular FormulaC21H22ClN5
Molecular Weight379.90 g/mol
Exact Mass379.16
IUPAC Name3-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
SMILESCCC(CC)n1cc2c3c(nc(C)nc31)N(c1ccc(C#N)cc1Cl)CC2
InChIInChI=1S/C21H22ClN5/c1-4-16(5-2)27-12-15-8-9-26(18-7-6-14(11-23)10-17(18)22)20-19(15)21(27)25-13(3)24-20/h6-7,10,12,16H,4-5,8-9H2,1-3H3
InChIKeyFCKNYMJOHKWEJH-UHFFFAOYSA-N
XLogP5.32
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.90
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CC)n1cc2c3c(nc(C)nc31)N(c1ccc(C#N)cc1Cl)CC2.
What is the InChIKey of 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?
The InChIKey is FCKNYMJOHKWEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5/c1-4-16(5-2)27-12-15-8-9-26(18-7-6-14(11-23)10-17(18)22)20-19(15)21(27)25-13(3)24-20/h6-7,10,12,16H,4-5,8-9H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 379.90 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10134352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).