[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 1,3-benzodioxole-5-carboxylate

C19H26NO4+ — CID 6955048

IUPAC[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 1,3-benzodioxole-5-carboxylate
SMILESC[N+]12CCCC[C@@H]1[C@H](COC(=O)c1ccc3c(c1)OCO3)CCC2
InChIInChI=1S/C19H26NO4/c1-20-9-3-2-6-16(20)15(5-4-10-20)12-22-19(21)14-7-8-17-18(11-14)24-13-23-17/h7-8,11,15-16H,2-6,9-10,12-13H2,1H3/q+1/t15-,16+,20?/m0/s1
InChIKeyCZOWFUDDKUCISC-QRFGBVCESA-N
MW332.42 g/mol
LogP2.98
Rot. Bonds3

About [(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 1,3-benzodioxole-5-carboxylate

[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 1,3-benzodioxole-5-carboxylate (PubChem CID 6955048) has the molecular formula C19H26NO4+ and a molecular weight of 332.42 g/mol. Its IUPAC name is [(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 1,3-benzodioxole-5-carboxylate
PubChem CID6955048
Molecular FormulaC19H26NO4+
Molecular Weight332.42 g/mol
Exact Mass332.19
IUPAC Name[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 1,3-benzodioxole-5-carboxylate
SMILESC[N+]12CCCC[C@@H]1[C@H](COC(=O)c1ccc3c(c1)OCO3)CCC2
InChIInChI=1S/C19H26NO4/c1-20-9-3-2-6-16(20)15(5-4-10-20)12-22-19(21)14-7-8-17-18(11-14)24-13-23-17/h7-8,11,15-16H,2-6,9-10,12-13H2,1H3/q+1/t15-,16+,20?/m0/s1
InChIKeyCZOWFUDDKUCISC-QRFGBVCESA-N
XLogP2.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 1,3-benzodioxole-5-carboxylate 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

[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 1,3-benzodioxole-5-carboxylate
CID 124766486
[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 4-chlorobenzoate
CID 6953526
[(1S,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 4-methoxybenzoate
CID 933701
[(1S,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 4-butoxy-3-methoxybenzoate
CID 6569904
[(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 4-butoxy-3-methoxybenzoate
CID 7075805
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 1,3-benzodioxole-5-carboxylate
CID 904969
[(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylbenzoate
CID 11860480
2-[(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethyl 3,4-dimethoxybenzoate
CID 7302096
2-[(1S,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethyl 3,4-dimethoxybenzoate
CID 1097027
[(1S,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-oxochromene-3-carboxylate iodide
CID 44660245
[(1R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,2-diphenylacetate
CID 7078464
2-[(1R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethyl 4-ethoxybenzoate
CID 6954663

Frequently Asked Questions

What is the IUPAC name of [(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 1,3-benzodioxole-5-carboxylate (CID 6955048) is [(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 1,3-benzodioxole-5-carboxylate is C[N+]12CCCC[C@@H]1[C@H](COC(=O)c1ccc3c(c1)OCO3)CCC2.
What is the InChIKey of [(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 1,3-benzodioxole-5-carboxylate?
The InChIKey is CZOWFUDDKUCISC-QRFGBVCESA-N. The full InChI is InChI=1S/C19H26NO4/c1-20-9-3-2-6-16(20)15(5-4-10-20)12-22-19(21)14-7-8-17-18(11-14)24-13-23-17/h7-8,11,15-16H,2-6,9-10,12-13H2,1H3/q+1/t15-,16+,20?/m0/s1.
What are the key properties of [(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 1,3-benzodioxole-5-carboxylate?
[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 1,3-benzodioxole-5-carboxylate has a molecular weight of 332.42 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 6955048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).