4-[(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)amino]cyclohexane-1-carbonitrile

C24H26N6 — CID 118159784

IUPAC4-[(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)amino]cyclohexane-1-carbonitrile
SMILESCc1cc2c(cc(NC3CCC(C#N)CC3)c3nnc(C)n32)n1Cc1ccccc1
InChIInChI=1S/C24H26N6/c1-16-12-23-22(29(16)15-19-6-4-3-5-7-19)13-21(24-28-27-17(2)30(23)24)26-20-10-8-18(14-25)9-11-20/h3-7,12-13,18,20,26H,8-11,15H2,1-2H3
InChIKeyVHHGNLHSKZGTJJ-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.84
Rot. Bonds4

About 4-[(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)amino]cyclohexane-1-carbonitrile

4-[(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)amino]cyclohexane-1-carbonitrile (PubChem CID 118159784) has the molecular formula C24H26N6 and a molecular weight of 398.51 g/mol. Its IUPAC name is 4-[(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)amino]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)amino]cyclohexane-1-carbonitrile
PubChem CID118159784
Molecular FormulaC24H26N6
Molecular Weight398.51 g/mol
Exact Mass398.22
IUPAC Name4-[(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)amino]cyclohexane-1-carbonitrile
SMILESCc1cc2c(cc(NC3CCC(C#N)CC3)c3nnc(C)n32)n1Cc1ccccc1
InChIInChI=1S/C24H26N6/c1-16-12-23-22(29(16)15-19-6-4-3-5-7-19)13-21(24-28-27-17(2)30(23)24)26-20-10-8-18(14-25)9-11-20/h3-7,12-13,18,20,26H,8-11,15H2,1-2H3
InChIKeyVHHGNLHSKZGTJJ-UHFFFAOYSA-N
XLogP4.84
TPSA70.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)amino]cyclohexane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)amino]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)amino]cyclohexane-1-carbonitrile (CID 118159784) is 4-[(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)amino]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)amino]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)amino]cyclohexane-1-carbonitrile is Cc1cc2c(cc(NC3CCC(C#N)CC3)c3nnc(C)n32)n1Cc1ccccc1.
What is the InChIKey of 4-[(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)amino]cyclohexane-1-carbonitrile?
The InChIKey is VHHGNLHSKZGTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6/c1-16-12-23-22(29(16)15-19-6-4-3-5-7-19)13-21(24-28-27-17(2)30(23)24)26-20-10-8-18(14-25)9-11-20/h3-7,12-13,18,20,26H,8-11,15H2,1-2H3.
What are the key properties of 4-[(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)amino]cyclohexane-1-carbonitrile?
4-[(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)amino]cyclohexane-1-carbonitrile has a molecular weight of 398.51 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)amino]cyclohexane-1-carbonitrile is sourced from PubChem (CID 118159784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).