5-chloro-2-(10-methyl-7-pentan-3-yl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile

C22H23ClN4 — CID 11222685

IUPAC5-chloro-2-(10-methyl-7-pentan-3-yl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile
SMILESCCC(CC)N1CCc2cn(-c3ccc(Cl)cc3C#N)c3nc(C)cc1c23
InChIInChI=1S/C22H23ClN4/c1-4-18(5-2)26-9-8-15-13-27(19-7-6-17(23)11-16(19)12-24)22-21(15)20(26)10-14(3)25-22/h6-7,10-11,13,18H,4-5,8-9H2,1-3H3
InChIKeyCNNDCWIMMAGCAK-UHFFFAOYSA-N
MW378.91 g/mol
LogP5.41
Rot. Bonds4

About 5-chloro-2-(10-methyl-7-pentan-3-yl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile

5-chloro-2-(10-methyl-7-pentan-3-yl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile (PubChem CID 11222685) has the molecular formula C22H23ClN4 and a molecular weight of 378.91 g/mol. Its IUPAC name is 5-chloro-2-(10-methyl-7-pentan-3-yl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile.

Molecular Properties

Compound Name5-chloro-2-(10-methyl-7-pentan-3-yl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile
PubChem CID11222685
Molecular FormulaC22H23ClN4
Molecular Weight378.91 g/mol
Exact Mass378.16
IUPAC Name5-chloro-2-(10-methyl-7-pentan-3-yl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile
SMILESCCC(CC)N1CCc2cn(-c3ccc(Cl)cc3C#N)c3nc(C)cc1c23
InChIInChI=1S/C22H23ClN4/c1-4-18(5-2)26-9-8-15-13-27(19-7-6-17(23)11-16(19)12-24)22-21(15)20(26)10-14(3)25-22/h6-7,10-11,13,18H,4-5,8-9H2,1-3H3
InChIKeyCNNDCWIMMAGCAK-UHFFFAOYSA-N
XLogP5.41
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.91
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(10-methyl-7-pentan-3-yl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile?
The IUPAC name of 5-chloro-2-(10-methyl-7-pentan-3-yl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile (CID 11222685) is 5-chloro-2-(10-methyl-7-pentan-3-yl-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 5-chloro-2-(10-methyl-7-pentan-3-yl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile?
The canonical SMILES for 5-chloro-2-(10-methyl-7-pentan-3-yl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile is CCC(CC)N1CCc2cn(-c3ccc(Cl)cc3C#N)c3nc(C)cc1c23.
What is the InChIKey of 5-chloro-2-(10-methyl-7-pentan-3-yl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile?
The InChIKey is CNNDCWIMMAGCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4/c1-4-18(5-2)26-9-8-15-13-27(19-7-6-17(23)11-16(19)12-24)22-21(15)20(26)10-14(3)25-22/h6-7,10-11,13,18H,4-5,8-9H2,1-3H3.
What are the key properties of 5-chloro-2-(10-methyl-7-pentan-3-yl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile?
5-chloro-2-(10-methyl-7-pentan-3-yl-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 378.91 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(10-methyl-7-pentan-3-yl-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 11222685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).