9-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-[4-(4-methylimidazol-1-yl)cycloheptyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

C27H38N6 — CID 142606874

About 9-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-[4-(4-methylimidazol-1-yl)cycloheptyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

9-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-[4-(4-methylimidazol-1-yl)cycloheptyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (PubChem CID 142606874) has the molecular formula C27H38N6 and a molecular weight of 446.64 g/mol. Its IUPAC name is 9-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-[4-(4-methylimidazol-1-yl)cycloheptyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.

Molecular Properties

• Compound Name: 9-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-[4-(4-methylimidazol-1-yl)cycloheptyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
• PubChem CID: 142606874
• Molecular Formula: C27H38N6
• Molecular Weight: 446.64 g/mol
• Exact Mass: 446.32
• IUPAC Name: 9-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-[4-(4-methylimidazol-1-yl)cycloheptyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
• SMILES: Cc1cn(C2CCCC(Nc3nc4n(n3)CCCCC4C3=CC=CC(C)(C)C=C3)CC2)cn1
• InChI: InChI=1S/C27H38N6/c1-20-18-32(19-28-20)23-10-6-9-22(12-13-23)29-26-30-25-24(11-4-5-17-33(25)31-26)21-8-7-15-27(2,3)16-14-21/h7-8,14-16,18-19,22-24H,4-6,9-13,17H2,1-3H3,(H,29,31)
• InChIKey: TUYDIGHSIGRMCX-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 60.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.64
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-[4-(4-methylimidazol-1-yl)cycloheptyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?

The IUPAC name of 9-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-[4-(4-methylimidazol-1-yl)cycloheptyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (CID 142606874) is 9-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-[4-(4-methylimidazol-1-yl)cycloheptyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.

What is the SMILES notation for 9-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-[4-(4-methylimidazol-1-yl)cycloheptyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?

The canonical SMILES for 9-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-[4-(4-methylimidazol-1-yl)cycloheptyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is Cc1cn(C2CCCC(Nc3nc4n(n3)CCCCC4C3=CC=CC(C)(C)C=C3)CC2)cn1.

What is the InChIKey of 9-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-[4-(4-methylimidazol-1-yl)cycloheptyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?

The InChIKey is TUYDIGHSIGRMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6/c1-20-18-32(19-28-20)23-10-6-9-22(12-13-23)29-26-30-25-24(11-4-5-17-33(25)31-26)21-8-7-15-27(2,3)16-14-21/h7-8,14-16,18-19,22-24H,4-6,9-13,17H2,1-3H3,(H,29,31).

What are the key properties of 9-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-[4-(4-methylimidazol-1-yl)cycloheptyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?

9-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-[4-(4-methylimidazol-1-yl)cycloheptyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine has a molecular weight of 446.64 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-[4-(4-methylimidazol-1-yl)cycloheptyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is sourced from PubChem (CID 142606874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).