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

C15H30N2O — CID 114129851

IUPAC2-(5-methoxypentyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
SMILESCOCCCCCN1CCCN2CCCCC2C1
InChIInChI=1S/C15H30N2O/c1-18-13-6-2-4-9-16-10-7-12-17-11-5-3-8-15(17)14-16/h15H,2-14H2,1H3
InChIKeyPRDUQYMRNHPATN-UHFFFAOYSA-N
MW254.42 g/mol
LogP2.36
Rot. Bonds6

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

2-(5-methoxypentyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine (PubChem CID 114129851) has the molecular formula C15H30N2O and a molecular weight of 254.42 g/mol. Its IUPAC name is 2-(5-methoxypentyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-(5-methoxypentyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
PubChem CID114129851
Molecular FormulaC15H30N2O
Molecular Weight254.42 g/mol
Exact Mass254.24
IUPAC Name2-(5-methoxypentyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
SMILESCOCCCCCN1CCCN2CCCCC2C1
InChIInChI=1S/C15H30N2O/c1-18-13-6-2-4-9-16-10-7-12-17-11-5-3-8-15(17)14-16/h15H,2-14H2,1H3
InChIKeyPRDUQYMRNHPATN-UHFFFAOYSA-N
XLogP2.36
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxybutyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 115277631
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CID 79885800
2-octyl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 115565138
N-(2-methoxyethyl)-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-1-amine
CID 55158579
1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-methoxypentan-2-amine
CID 81102152
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-(2-methoxyethyl)ethanamine
CID 55165795
1-(5-methoxypentyl)piperidin-3-ol
CID 110932736
2-(3-methylsulfinylpropyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 113488312
ethane;1-(8-methoxyoctyl)piperidine
CID 142390794
3-methoxy-N-[2-(3-piperidin-1-ylpyrrolidin-1-yl)ethyl]propan-1-amine
CID 63167922
N-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-3-methoxypropan-1-amine
CID 79936511
[1-(4-methoxybutyl)piperidin-3-yl]methanamine
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Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxypentyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The IUPAC name of 2-(5-methoxypentyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine (CID 114129851) is 2-(5-methoxypentyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-(5-methoxypentyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The canonical SMILES for 2-(5-methoxypentyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine is COCCCCCN1CCCN2CCCCC2C1.
What is the InChIKey of 2-(5-methoxypentyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The InChIKey is PRDUQYMRNHPATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O/c1-18-13-6-2-4-9-16-10-7-12-17-11-5-3-8-15(17)14-16/h15H,2-14H2,1H3.
What are the key properties of 2-(5-methoxypentyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
2-(5-methoxypentyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine has a molecular weight of 254.42 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxypentyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine is sourced from PubChem (CID 114129851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).