1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-[(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)methyl]-1,4-diazepane

C25H40N2 — CID 6480593

IUPAC1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-[(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)methyl]-1,4-diazepane
SMILESCC1(C)C2C=C(CN3CCCN(CC4=CCC5CC4C5(C)C)CC3)CC1C2
InChIInChI=1S/C25H40N2/c1-24(2)21-12-18(13-22(24)14-21)16-26-8-5-9-27(11-10-26)17-19-6-7-20-15-23(19)25(20,3)4/h6,12,20-23H,5,7-11,13-17H2,1-4H3
InChIKeyLKJVPLQPHKWKAI-UHFFFAOYSA-N
MW368.61 g/mol
LogP4.98
Rot. Bonds4

About 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-[(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)methyl]-1,4-diazepane

1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-[(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)methyl]-1,4-diazepane (PubChem CID 6480593) has the molecular formula C25H40N2 and a molecular weight of 368.61 g/mol. Its IUPAC name is 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-[(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-[(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)methyl]-1,4-diazepane
PubChem CID6480593
Molecular FormulaC25H40N2
Molecular Weight368.61 g/mol
Exact Mass368.32
IUPAC Name1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-[(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)methyl]-1,4-diazepane
SMILESCC1(C)C2C=C(CN3CCCN(CC4=CCC5CC4C5(C)C)CC3)CC1C2
InChIInChI=1S/C25H40N2/c1-24(2)21-12-18(13-22(24)14-21)16-26-8-5-9-27(11-10-26)17-19-6-7-20-15-23(19)25(20,3)4/h6,12,20-23H,5,7-11,13-17H2,1-4H3
InChIKeyLKJVPLQPHKWKAI-UHFFFAOYSA-N
XLogP4.98
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.61
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-[(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)methyl]-1,4-diazepane 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 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-[(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-[(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)methyl]-1,4-diazepane (CID 6480593) is 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-[(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-[(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-[(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)methyl]-1,4-diazepane is CC1(C)C2C=C(CN3CCCN(CC4=CCC5CC4C5(C)C)CC3)CC1C2.
What is the InChIKey of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-[(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)methyl]-1,4-diazepane?
The InChIKey is LKJVPLQPHKWKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2/c1-24(2)21-12-18(13-22(24)14-21)16-26-8-5-9-27(11-10-26)17-19-6-7-20-15-23(19)25(20,3)4/h6,12,20-23H,5,7-11,13-17H2,1-4H3.
What are the key properties of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-[(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)methyl]-1,4-diazepane?
1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-[(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)methyl]-1,4-diazepane has a molecular weight of 368.61 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-[(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)methyl]-1,4-diazepane is sourced from PubChem (CID 6480593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).