(3R,11bR)-9,10-dimethoxy-11b-(methylideneamino)-3-(2-methylpropyl)-3,4,6,7-tetrahydro-1H-benzo[a]quinolizin-2-one

C20H28N2O3 — CID 146388646

IUPAC(3R,11bR)-9,10-dimethoxy-11b-(methylideneamino)-3-(2-methylpropyl)-3,4,6,7-tetrahydro-1H-benzo[a]quinolizin-2-one
SMILESC=N[C@@]12CC(=O)[C@H](CC(C)C)CN1CCc1cc(OC)c(OC)cc12
InChIInChI=1S/C20H28N2O3/c1-13(2)8-15-12-22-7-6-14-9-18(24-4)19(25-5)10-16(14)20(22,21-3)11-17(15)23/h9-10,13,15H,3,6-8,11-12H2,1-2,4-5H3/t15-,20+/m1/s1
InChIKeyHMTPBJWUBSWFGA-QRWLVFNGSA-N
MW344.46 g/mol
LogP3.05
Rot. Bonds5

About (3R,11bR)-9,10-dimethoxy-11b-(methylideneamino)-3-(2-methylpropyl)-3,4,6,7-tetrahydro-1H-benzo[a]quinolizin-2-one

(3R,11bR)-9,10-dimethoxy-11b-(methylideneamino)-3-(2-methylpropyl)-3,4,6,7-tetrahydro-1H-benzo[a]quinolizin-2-one (PubChem CID 146388646) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is (3R,11bR)-9,10-dimethoxy-11b-(methylideneamino)-3-(2-methylpropyl)-3,4,6,7-tetrahydro-1H-benzo[a]quinolizin-2-one.

Molecular Properties

Compound Name(3R,11bR)-9,10-dimethoxy-11b-(methylideneamino)-3-(2-methylpropyl)-3,4,6,7-tetrahydro-1H-benzo[a]quinolizin-2-one
PubChem CID146388646
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name(3R,11bR)-9,10-dimethoxy-11b-(methylideneamino)-3-(2-methylpropyl)-3,4,6,7-tetrahydro-1H-benzo[a]quinolizin-2-one
SMILESC=N[C@@]12CC(=O)[C@H](CC(C)C)CN1CCc1cc(OC)c(OC)cc12
InChIInChI=1S/C20H28N2O3/c1-13(2)8-15-12-22-7-6-14-9-18(24-4)19(25-5)10-16(14)20(22,21-3)11-17(15)23/h9-10,13,15H,3,6-8,11-12H2,1-2,4-5H3/t15-,20+/m1/s1
InChIKeyHMTPBJWUBSWFGA-QRWLVFNGSA-N
XLogP3.05
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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-(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
9,10-dimethoxy-3-(2-methylpropyl)-3,4,6,7-tetrahydrobenzo[a]quinolizin-2-one
CID 139025676
(3S,11bS)-9-hydroxy-10-methoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 59272843
9-hydroxy-10-methoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 59272833
(3S,11bR)-9,10-dimethoxy-2-methylidene-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine
CID 56933725
[(1S,10bS)-10b-but-3-enyl-8,9-dimethoxy-2,3,5,6-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-1-yl]oxy-tri(propan-2-yl)silane
CID 42612714
(3R,11bR)-9,10-dihydroxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;(3R,11bR)-9,10-dimethyl-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;(3S,11bR)-2-methyl-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9,10-diol;(3S,11bR)-2,9,10-trimethyl-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 160629896
(3R,11bS)-3-(2-methylpropyl)-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 73442841
(10bS)-10b-ethenyl-8,9-dimethoxy-2,3,5,6-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline
CID 638514
1,1-dichloro-9b-(1-chloroethyl)-7,8-dimethoxy-4,5-dihydroazeto[2,1-a]isoquinolin-2-one
CID 11793180

Frequently Asked Questions

What is the IUPAC name of (3R,11bR)-9,10-dimethoxy-11b-(methylideneamino)-3-(2-methylpropyl)-3,4,6,7-tetrahydro-1H-benzo[a]quinolizin-2-one?
The IUPAC name of (3R,11bR)-9,10-dimethoxy-11b-(methylideneamino)-3-(2-methylpropyl)-3,4,6,7-tetrahydro-1H-benzo[a]quinolizin-2-one (CID 146388646) is (3R,11bR)-9,10-dimethoxy-11b-(methylideneamino)-3-(2-methylpropyl)-3,4,6,7-tetrahydro-1H-benzo[a]quinolizin-2-one.
What is the SMILES notation for (3R,11bR)-9,10-dimethoxy-11b-(methylideneamino)-3-(2-methylpropyl)-3,4,6,7-tetrahydro-1H-benzo[a]quinolizin-2-one?
The canonical SMILES for (3R,11bR)-9,10-dimethoxy-11b-(methylideneamino)-3-(2-methylpropyl)-3,4,6,7-tetrahydro-1H-benzo[a]quinolizin-2-one is C=N[C@@]12CC(=O)[C@H](CC(C)C)CN1CCc1cc(OC)c(OC)cc12.
What is the InChIKey of (3R,11bR)-9,10-dimethoxy-11b-(methylideneamino)-3-(2-methylpropyl)-3,4,6,7-tetrahydro-1H-benzo[a]quinolizin-2-one?
The InChIKey is HMTPBJWUBSWFGA-QRWLVFNGSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-13(2)8-15-12-22-7-6-14-9-18(24-4)19(25-5)10-16(14)20(22,21-3)11-17(15)23/h9-10,13,15H,3,6-8,11-12H2,1-2,4-5H3/t15-,20+/m1/s1.
What are the key properties of (3R,11bR)-9,10-dimethoxy-11b-(methylideneamino)-3-(2-methylpropyl)-3,4,6,7-tetrahydro-1H-benzo[a]quinolizin-2-one?
(3R,11bR)-9,10-dimethoxy-11b-(methylideneamino)-3-(2-methylpropyl)-3,4,6,7-tetrahydro-1H-benzo[a]quinolizin-2-one has a molecular weight of 344.46 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,11bR)-9,10-dimethoxy-11b-(methylideneamino)-3-(2-methylpropyl)-3,4,6,7-tetrahydro-1H-benzo[a]quinolizin-2-one is sourced from PubChem (CID 146388646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).