2-(3,4-dimethylcyclohexyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine

C17H32N2 — CID 79926802

IUPAC2-(3,4-dimethylcyclohexyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
SMILESCC1CCC(N2CCCN3CCCCC3C2)CC1C
InChIInChI=1S/C17H32N2/c1-14-7-8-16(12-15(14)2)19-11-5-10-18-9-4-3-6-17(18)13-19/h14-17H,3-13H2,1-2H3
InChIKeyPFSYNBDWFCRNHS-UHFFFAOYSA-N
MW264.46 g/mol
LogP3.37
Rot. Bonds1

About 2-(3,4-dimethylcyclohexyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine

2-(3,4-dimethylcyclohexyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine (PubChem CID 79926802) has the molecular formula C17H32N2 and a molecular weight of 264.46 g/mol. Its IUPAC name is 2-(3,4-dimethylcyclohexyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-(3,4-dimethylcyclohexyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
PubChem CID79926802
Molecular FormulaC17H32N2
Molecular Weight264.46 g/mol
Exact Mass264.26
IUPAC Name2-(3,4-dimethylcyclohexyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
SMILESCC1CCC(N2CCCN3CCCCC3C2)CC1C
InChIInChI=1S/C17H32N2/c1-14-7-8-16(12-15(14)2)19-11-5-10-18-9-4-3-6-17(18)13-19/h14-17H,3-13H2,1-2H3
InChIKeyPFSYNBDWFCRNHS-UHFFFAOYSA-N
XLogP3.37
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.46
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(3,4-dimethylcyclohexyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine with MolForge

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

Launch Full Analysis

Related Compounds

2-cyclobutyl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926329
1-azabicyclo[9.1.0]dodecane
CID 87228787
2-(1-cyclopropylpyrrolidin-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929879
2-(2-methylcyclohexyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79931642
1-(3,4-dimethylcyclohexyl)-4-methyl-1,5-diazocane
CID 64743687
2-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79914133
1-(3,4-dimethylcyclohexyl)-3-methylpiperazine
CID 64952254
(3R)-1-(3,4-dimethylcyclohexyl)-3-methylpiperazine
CID 104975923
(3S)-1-(3,4-dimethylcyclohexyl)-3-methylpiperazine
CID 104977366
2-(3-ethylcyclohexyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929792
2-(2-methyloxan-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 102972078
1-(3,4-dimethylcyclohexyl)piperidin-4-one
CID 64738365

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylcyclohexyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The IUPAC name of 2-(3,4-dimethylcyclohexyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine (CID 79926802) is 2-(3,4-dimethylcyclohexyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-(3,4-dimethylcyclohexyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The canonical SMILES for 2-(3,4-dimethylcyclohexyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine is CC1CCC(N2CCCN3CCCCC3C2)CC1C.
What is the InChIKey of 2-(3,4-dimethylcyclohexyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The InChIKey is PFSYNBDWFCRNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2/c1-14-7-8-16(12-15(14)2)19-11-5-10-18-9-4-3-6-17(18)13-19/h14-17H,3-13H2,1-2H3.
What are the key properties of 2-(3,4-dimethylcyclohexyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
2-(3,4-dimethylcyclohexyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine has a molecular weight of 264.46 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylcyclohexyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine is sourced from PubChem (CID 79926802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).