tert-butyl (5Z)-5-[2-(5-amino-2,7-dimethylcyclohepta-1,4,6-trien-1-yl)ethyl]-7-methyl-3,4,7,8-tetrahydro-2H-azocine-1-carboxylate

C24H38N2O2 — CID 138498273

IUPACtert-butyl (5Z)-5-[2-(5-amino-2,7-dimethylcyclohepta-1,4,6-trien-1-yl)ethyl]-7-methyl-3,4,7,8-tetrahydro-2H-azocine-1-carboxylate
SMILESCC1=CC(N)=CCC(C)=C1CC/C1=C/C(C)CN(C(=O)OC(C)(C)C)CCC1
InChIInChI=1S/C24H38N2O2/c1-17-14-20(8-7-13-26(16-17)23(27)28-24(4,5)6)10-12-22-18(2)9-11-21(25)15-19(22)3/h11,14-15,17H,7-10,12-13,16,25H2,1-6H3/b20-14+
InChIKeyIQXSWUXHTYUDIY-XSFVSMFZSA-N
MW386.58 g/mol
LogP5.87
Rot. Bonds3

About tert-butyl (5Z)-5-[2-(5-amino-2,7-dimethylcyclohepta-1,4,6-trien-1-yl)ethyl]-7-methyl-3,4,7,8-tetrahydro-2H-azocine-1-carboxylate

tert-butyl (5Z)-5-[2-(5-amino-2,7-dimethylcyclohepta-1,4,6-trien-1-yl)ethyl]-7-methyl-3,4,7,8-tetrahydro-2H-azocine-1-carboxylate (PubChem CID 138498273) has the molecular formula C24H38N2O2 and a molecular weight of 386.58 g/mol. Its IUPAC name is tert-butyl (5Z)-5-[2-(5-amino-2,7-dimethylcyclohepta-1,4,6-trien-1-yl)ethyl]-7-methyl-3,4,7,8-tetrahydro-2H-azocine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5Z)-5-[2-(5-amino-2,7-dimethylcyclohepta-1,4,6-trien-1-yl)ethyl]-7-methyl-3,4,7,8-tetrahydro-2H-azocine-1-carboxylate
PubChem CID138498273
Molecular FormulaC24H38N2O2
Molecular Weight386.58 g/mol
Exact Mass386.29
IUPAC Nametert-butyl (5Z)-5-[2-(5-amino-2,7-dimethylcyclohepta-1,4,6-trien-1-yl)ethyl]-7-methyl-3,4,7,8-tetrahydro-2H-azocine-1-carboxylate
SMILESCC1=CC(N)=CCC(C)=C1CC/C1=C/C(C)CN(C(=O)OC(C)(C)C)CCC1
InChIInChI=1S/C24H38N2O2/c1-17-14-20(8-7-13-26(16-17)23(27)28-24(4,5)6)10-12-22-18(2)9-11-21(25)15-19(22)3/h11,14-15,17H,7-10,12-13,16,25H2,1-6H3/b20-14+
InChIKeyIQXSWUXHTYUDIY-XSFVSMFZSA-N
XLogP5.87
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl (5Z)-5-[2-(5-amino-2,7-dimethylcyclohepta-1,4,6-trien-1-yl)ethyl]-7-methyl-3,4,7,8-tetrahydro-2H-azocine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5Z)-5-[2-(5-amino-2,7-dimethylcyclohepta-1,4,6-trien-1-yl)ethyl]-7-methyl-3,4,7,8-tetrahydro-2H-azocine-1-carboxylate?
The IUPAC name of tert-butyl (5Z)-5-[2-(5-amino-2,7-dimethylcyclohepta-1,4,6-trien-1-yl)ethyl]-7-methyl-3,4,7,8-tetrahydro-2H-azocine-1-carboxylate (CID 138498273) is tert-butyl (5Z)-5-[2-(5-amino-2,7-dimethylcyclohepta-1,4,6-trien-1-yl)ethyl]-7-methyl-3,4,7,8-tetrahydro-2H-azocine-1-carboxylate.
What is the SMILES notation for tert-butyl (5Z)-5-[2-(5-amino-2,7-dimethylcyclohepta-1,4,6-trien-1-yl)ethyl]-7-methyl-3,4,7,8-tetrahydro-2H-azocine-1-carboxylate?
The canonical SMILES for tert-butyl (5Z)-5-[2-(5-amino-2,7-dimethylcyclohepta-1,4,6-trien-1-yl)ethyl]-7-methyl-3,4,7,8-tetrahydro-2H-azocine-1-carboxylate is CC1=CC(N)=CCC(C)=C1CC/C1=C/C(C)CN(C(=O)OC(C)(C)C)CCC1.
What is the InChIKey of tert-butyl (5Z)-5-[2-(5-amino-2,7-dimethylcyclohepta-1,4,6-trien-1-yl)ethyl]-7-methyl-3,4,7,8-tetrahydro-2H-azocine-1-carboxylate?
The InChIKey is IQXSWUXHTYUDIY-XSFVSMFZSA-N. The full InChI is InChI=1S/C24H38N2O2/c1-17-14-20(8-7-13-26(16-17)23(27)28-24(4,5)6)10-12-22-18(2)9-11-21(25)15-19(22)3/h11,14-15,17H,7-10,12-13,16,25H2,1-6H3/b20-14+.
What are the key properties of tert-butyl (5Z)-5-[2-(5-amino-2,7-dimethylcyclohepta-1,4,6-trien-1-yl)ethyl]-7-methyl-3,4,7,8-tetrahydro-2H-azocine-1-carboxylate?
tert-butyl (5Z)-5-[2-(5-amino-2,7-dimethylcyclohepta-1,4,6-trien-1-yl)ethyl]-7-methyl-3,4,7,8-tetrahydro-2H-azocine-1-carboxylate has a molecular weight of 386.58 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5Z)-5-[2-(5-amino-2,7-dimethylcyclohepta-1,4,6-trien-1-yl)ethyl]-7-methyl-3,4,7,8-tetrahydro-2H-azocine-1-carboxylate is sourced from PubChem (CID 138498273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).