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

C17H34N2 — CID 115565138

IUPAC2-octyl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
SMILESCCCCCCCCN1CCCN2CCCCC2C1
InChIInChI=1S/C17H34N2/c1-2-3-4-5-6-8-12-18-13-10-15-19-14-9-7-11-17(19)16-18/h17H,2-16H2,1H3
InChIKeyYRSVBIJVZRHTGK-UHFFFAOYSA-N
MW266.47 g/mol
LogP3.91
Rot. Bonds7

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

2-octyl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine (PubChem CID 115565138) has the molecular formula C17H34N2 and a molecular weight of 266.47 g/mol. Its IUPAC name is 2-octyl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-octyl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
PubChem CID115565138
Molecular FormulaC17H34N2
Molecular Weight266.47 g/mol
Exact Mass266.27
IUPAC Name2-octyl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
SMILESCCCCCCCCN1CCCN2CCCCC2C1
InChIInChI=1S/C17H34N2/c1-2-3-4-5-6-8-12-18-13-10-15-19-14-9-7-11-17(19)16-18/h17H,2-16H2,1H3
InChIKeyYRSVBIJVZRHTGK-UHFFFAOYSA-N
XLogP3.91
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.47
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(5-methoxypentyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 114129851
1-(1-pentylpiperidin-3-yl)pyrrolidine-3-carboxylic acid
CID 117005841
2-(3-methylsulfinylpropyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 113488312
2-(2-ethylsulfonylethyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 114112222
1-(1-octylpyrrolidin-3-yl)piperidin-4-amine
CID 80553977
2-(4-methoxybutyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 115277631
6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-propylhexan-2-amine
CID 63151141
2-(3-bromopropyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 63151041
1-heptylazetidine
CID 134402356
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N-ethylpropan-1-amine
CID 79931937
6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethylhexan-2-amine
CID 63151140
2-(2-ethoxyethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 115824243

Frequently Asked Questions

What is the IUPAC name of 2-octyl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The IUPAC name of 2-octyl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine (CID 115565138) is 2-octyl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-octyl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The canonical SMILES for 2-octyl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine is CCCCCCCCN1CCCN2CCCCC2C1.
What is the InChIKey of 2-octyl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The InChIKey is YRSVBIJVZRHTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2/c1-2-3-4-5-6-8-12-18-13-10-15-19-14-9-7-11-17(19)16-18/h17H,2-16H2,1H3.
What are the key properties of 2-octyl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
2-octyl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine has a molecular weight of 266.47 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine is sourced from PubChem (CID 115565138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).