2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-pyrido[3,4-b]azepine

C9H18N2 — CID 23282830

IUPAC2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-pyrido[3,4-b]azepine
SMILESC1CCC2CCNCC2NC1
InChIInChI=1S/C9H18N2/c1-2-5-11-9-7-10-6-4-8(9)3-1/h8-11H,1-7H2
InChIKeyROCPEWXRYVMBAS-UHFFFAOYSA-N
MW154.26 g/mol
LogP0.74
Rot. Bonds

About 2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-pyrido[3,4-b]azepine

2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-pyrido[3,4-b]azepine (PubChem CID 23282830) has the molecular formula C9H18N2 and a molecular weight of 154.26 g/mol. Its IUPAC name is 2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-pyrido[3,4-b]azepine.

Molecular Properties

Compound Name2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-pyrido[3,4-b]azepine
PubChem CID23282830
Molecular FormulaC9H18N2
Molecular Weight154.26 g/mol
Exact Mass154.15
IUPAC Name2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-pyrido[3,4-b]azepine
SMILESC1CCC2CCNCC2NC1
InChIInChI=1S/C9H18N2/c1-2-5-11-9-7-10-6-4-8(9)3-1/h8-11H,1-7H2
InChIKeyROCPEWXRYVMBAS-UHFFFAOYSA-N
XLogP0.74
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-pyrido[3,4-b]azepine 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-cyclohexylpiperazine
CID 13489550
2-pyrrolidin-3-ylpiperidine
CID 54510813
2-cyclohexylpiperazine;piperazine
CID 22400875
2-cyclohexylpiperazine;hydrochloride
CID 156699610
2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridine;ethane
CID 143810009
2-piperidin-4-ylpiperidine;dihydrochloride
CID 86100620
(5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepine
CID 92720077
2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine
CID 154791283
2-cyclodecylazecane
CID 126739440
(2S)-2-cyclohexylpiperidine
CID 7016471
2-cycloheptylpiperidine;hydrochloride
CID 115030388
5-(azepan-3-yl)-1,4-diazepane
CID 134482589

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-pyrido[3,4-b]azepine?
The IUPAC name of 2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-pyrido[3,4-b]azepine (CID 23282830) is 2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-pyrido[3,4-b]azepine.
What is the SMILES notation for 2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-pyrido[3,4-b]azepine?
The canonical SMILES for 2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-pyrido[3,4-b]azepine is C1CCC2CCNCC2NC1.
What is the InChIKey of 2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-pyrido[3,4-b]azepine?
The InChIKey is ROCPEWXRYVMBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2/c1-2-5-11-9-7-10-6-4-8(9)3-1/h8-11H,1-7H2.
What are the key properties of 2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-pyrido[3,4-b]azepine?
2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-pyrido[3,4-b]azepine has a molecular weight of 154.26 g/mol, XLogP of 0.74, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-pyrido[3,4-b]azepine is sourced from PubChem (CID 23282830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).