methyl 2-imino-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-3-carboxylate

C17H22N2O4 — CID 90766204

IUPACmethyl 2-imino-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-3-carboxylate
SMILES[H]/N=C1\CC2c3cc(OC)c(OC)cc3CCN2CC1C(=O)OC
InChIInChI=1S/C17H22N2O4/c1-21-15-6-10-4-5-19-9-12(17(20)23-3)13(18)8-14(19)11(10)7-16(15)22-2/h6-7,12,14,18H,4-5,8-9H2,1-3H3/b18-13+
InChIKeyCBKFHPCNHRDNQO-QGOAFFKASA-N
MW318.37 g/mol
LogP1.82
Rot. Bonds3

About methyl 2-imino-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-3-carboxylate

methyl 2-imino-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-3-carboxylate (PubChem CID 90766204) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl 2-imino-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-imino-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-3-carboxylate
PubChem CID90766204
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Namemethyl 2-imino-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-3-carboxylate
SMILES[H]/N=C1\CC2c3cc(OC)c(OC)cc3CCN2CC1C(=O)OC
InChIInChI=1S/C17H22N2O4/c1-21-15-6-10-4-5-19-9-12(17(20)23-3)13(18)8-14(19)11(10)7-16(15)22-2/h6-7,12,14,18H,4-5,8-9H2,1-3H3/b18-13+
InChIKeyCBKFHPCNHRDNQO-QGOAFFKASA-N
XLogP1.82
TPSA71.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 2-imino-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-3-carboxylate with MolForge

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Related Compounds

9,10-dimethoxy-2,3-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 175628428
ethyl 2-amino-9,10-dimethoxy-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine-3-carboxylate
CID 59687294
N-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]cyclopropanecarboxamide
CID 11302392
(3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 7059638
9,10-dimethoxy-3-[methyl(propyl)carbamoyl]-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-olate
CID 134090542
(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2-carboxylic acid
CID 118302028
(13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
CID 46185069
9,10-dimethoxy-3-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;methane;2-methylpropane
CID 143406478
9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;hydrochloride
CID 18913474
9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;ethane
CID 143088515
[(E)-[(3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ylidene]amino]urea
CID 99643481
9-methoxy-10-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 91335996

Frequently Asked Questions

What is the IUPAC name of methyl 2-imino-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-3-carboxylate?
The IUPAC name of methyl 2-imino-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-3-carboxylate (CID 90766204) is methyl 2-imino-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-3-carboxylate.
What is the SMILES notation for methyl 2-imino-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-3-carboxylate?
The canonical SMILES for methyl 2-imino-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-3-carboxylate is [H]/N=C1\CC2c3cc(OC)c(OC)cc3CCN2CC1C(=O)OC.
What is the InChIKey of methyl 2-imino-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-3-carboxylate?
The InChIKey is CBKFHPCNHRDNQO-QGOAFFKASA-N. The full InChI is InChI=1S/C17H22N2O4/c1-21-15-6-10-4-5-19-9-12(17(20)23-3)13(18)8-14(19)11(10)7-16(15)22-2/h6-7,12,14,18H,4-5,8-9H2,1-3H3/b18-13+.
What are the key properties of methyl 2-imino-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-3-carboxylate?
methyl 2-imino-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-3-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-imino-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-3-carboxylate is sourced from PubChem (CID 90766204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).