(6S,10aS)-6-methyl-2,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-6-ium-3-one

C10H19N2O+ — CID 124784782

IUPAC(6S,10aS)-6-methyl-2,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-6-ium-3-one
SMILESC[N@@+]12CCCC[C@H]1CNC(=O)CC2
InChIInChI=1S/C10H18N2O/c1-12-6-3-2-4-9(12)8-11-10(13)5-7-12/h9H,2-8H2,1H3/p+1/t9-,12-/m0/s1
InChIKeyXZANKJFLTAKDDW-CABZTGNLSA-O
MW183.27 g/mol
LogP0.51
Rot. Bonds

About (6S,10aS)-6-methyl-2,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-6-ium-3-one

(6S,10aS)-6-methyl-2,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-6-ium-3-one (PubChem CID 124784782) has the molecular formula C10H19N2O+ and a molecular weight of 183.27 g/mol. Its IUPAC name is (6S,10aS)-6-methyl-2,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-6-ium-3-one.

Molecular Properties

Compound Name(6S,10aS)-6-methyl-2,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-6-ium-3-one
PubChem CID124784782
Molecular FormulaC10H19N2O+
Molecular Weight183.27 g/mol
Exact Mass183.15
IUPAC Name(6S,10aS)-6-methyl-2,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-6-ium-3-one
SMILESC[N@@+]12CCCC[C@H]1CNC(=O)CC2
InChIInChI=1S/C10H18N2O/c1-12-6-3-2-4-9(12)8-11-10(13)5-7-12/h9H,2-8H2,1H3/p+1/t9-,12-/m0/s1
InChIKeyXZANKJFLTAKDDW-CABZTGNLSA-O
XLogP0.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.27
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (6S,10aS)-6-methyl-2,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-6-ium-3-one with MolForge

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Related Compounds

(6R,10aS)-6-methyl-2,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-6-ium-3-one
CID 124784783
(5S,9aR)-5-methyl-1,2,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-5-ium-3-one
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5-cyclopentylpiperidin-2-one
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CID 10877083
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CID 10749203
1-cycloheptyl-1-methyl-1,4-diazepan-1-ium
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CID 20847830
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CID 55247004

Frequently Asked Questions

What is the IUPAC name of (6S,10aS)-6-methyl-2,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-6-ium-3-one?
The IUPAC name of (6S,10aS)-6-methyl-2,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-6-ium-3-one (CID 124784782) is (6S,10aS)-6-methyl-2,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-6-ium-3-one.
What is the SMILES notation for (6S,10aS)-6-methyl-2,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-6-ium-3-one?
The canonical SMILES for (6S,10aS)-6-methyl-2,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-6-ium-3-one is C[N@@+]12CCCC[C@H]1CNC(=O)CC2.
What is the InChIKey of (6S,10aS)-6-methyl-2,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-6-ium-3-one?
The InChIKey is XZANKJFLTAKDDW-CABZTGNLSA-O. The full InChI is InChI=1S/C10H18N2O/c1-12-6-3-2-4-9(12)8-11-10(13)5-7-12/h9H,2-8H2,1H3/p+1/t9-,12-/m0/s1.
What are the key properties of (6S,10aS)-6-methyl-2,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-6-ium-3-one?
(6S,10aS)-6-methyl-2,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-6-ium-3-one has a molecular weight of 183.27 g/mol, XLogP of 0.51, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,10aS)-6-methyl-2,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-6-ium-3-one is sourced from PubChem (CID 124784782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).