ethyl (1R,2R,11bR)-9,10-dimethoxy-6-oxo-1-phenylsulfanyl-1,2,3,4,7,11b-hexahydrobenzo[a]quinolizine-2-carboxylate

C24H27NO5S — CID 100930772

IUPACethyl (1R,2R,11bR)-9,10-dimethoxy-6-oxo-1-phenylsulfanyl-1,2,3,4,7,11b-hexahydrobenzo[a]quinolizine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCN2C(=O)Cc3cc(OC)c(OC)cc3[C@@H]2[C@@H]1Sc1ccccc1
InChIInChI=1S/C24H27NO5S/c1-4-30-24(27)17-10-11-25-21(26)13-15-12-19(28-2)20(29-3)14-18(15)22(25)23(17)31-16-8-6-5-7-9-16/h5-9,12,14,17,22-23H,4,10-11,13H2,1-3H3/t17-,22+,23+/m0/s1
InChIKeyCMPGNPDPEHNNCO-JJEOQYAHSA-N
MW441.55 g/mol
LogP3.87
Rot. Bonds6

About ethyl (1R,2R,11bR)-9,10-dimethoxy-6-oxo-1-phenylsulfanyl-1,2,3,4,7,11b-hexahydrobenzo[a]quinolizine-2-carboxylate

ethyl (1R,2R,11bR)-9,10-dimethoxy-6-oxo-1-phenylsulfanyl-1,2,3,4,7,11b-hexahydrobenzo[a]quinolizine-2-carboxylate (PubChem CID 100930772) has the molecular formula C24H27NO5S and a molecular weight of 441.55 g/mol. Its IUPAC name is ethyl (1R,2R,11bR)-9,10-dimethoxy-6-oxo-1-phenylsulfanyl-1,2,3,4,7,11b-hexahydrobenzo[a]quinolizine-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,11bR)-9,10-dimethoxy-6-oxo-1-phenylsulfanyl-1,2,3,4,7,11b-hexahydrobenzo[a]quinolizine-2-carboxylate
PubChem CID100930772
Molecular FormulaC24H27NO5S
Molecular Weight441.55 g/mol
Exact Mass441.16
IUPAC Nameethyl (1R,2R,11bR)-9,10-dimethoxy-6-oxo-1-phenylsulfanyl-1,2,3,4,7,11b-hexahydrobenzo[a]quinolizine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCN2C(=O)Cc3cc(OC)c(OC)cc3[C@@H]2[C@@H]1Sc1ccccc1
InChIInChI=1S/C24H27NO5S/c1-4-30-24(27)17-10-11-25-21(26)13-15-12-19(28-2)20(29-3)14-18(15)22(25)23(17)31-16-8-6-5-7-9-16/h5-9,12,14,17,22-23H,4,10-11,13H2,1-3H3/t17-,22+,23+/m0/s1
InChIKeyCMPGNPDPEHNNCO-JJEOQYAHSA-N
XLogP3.87
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (1R,2R,11bR)-9,10-dimethoxy-6-oxo-1-phenylsulfanyl-1,2,3,4,7,11b-hexahydrobenzo[a]quinolizine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (1R,11bR)-9,10-dimethoxy-4-oxo-2-phenyl-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate
CID 15267626
methyl (1S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate
CID 15267630
ethyl 4-[(2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl)amino]piperidine-1-carboxylate
CID 46247910
7,8-dimethoxy-5-phenylsulfanyl-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde
CID 11405173
diethyl (1R,2S,4R,5S)-4-chloro-5-phenylsulfanylcyclohexane-1,2-dicarboxylate
CID 51794453
benzyl 6,7-dimethoxy-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10765340
ethyl 8,9-dimethoxy-2-methylidene-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 134932333
ethyl (1R,2R)-7-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 10542989
ethyl (1S,2R,5R)-2-hydroxy-5-phenylsulfanylcyclopentane-1-carboxylate
CID 101038851
ethyl 1-[(1R)-2-benzyl-3-oxo-1,4-dihydroisoquinoline-1-carbonyl]piperidine-4-carboxylate
CID 95096486
ethyl 6,7-dimethoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 12989882
ethyl (1S,2S)-1-amino-2,3-dihydro-1H-indene-2-carboxylate;hydrochloride
CID 131852452

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,11bR)-9,10-dimethoxy-6-oxo-1-phenylsulfanyl-1,2,3,4,7,11b-hexahydrobenzo[a]quinolizine-2-carboxylate?
The IUPAC name of ethyl (1R,2R,11bR)-9,10-dimethoxy-6-oxo-1-phenylsulfanyl-1,2,3,4,7,11b-hexahydrobenzo[a]quinolizine-2-carboxylate (CID 100930772) is ethyl (1R,2R,11bR)-9,10-dimethoxy-6-oxo-1-phenylsulfanyl-1,2,3,4,7,11b-hexahydrobenzo[a]quinolizine-2-carboxylate.
What is the SMILES notation for ethyl (1R,2R,11bR)-9,10-dimethoxy-6-oxo-1-phenylsulfanyl-1,2,3,4,7,11b-hexahydrobenzo[a]quinolizine-2-carboxylate?
The canonical SMILES for ethyl (1R,2R,11bR)-9,10-dimethoxy-6-oxo-1-phenylsulfanyl-1,2,3,4,7,11b-hexahydrobenzo[a]quinolizine-2-carboxylate is CCOC(=O)[C@H]1CCN2C(=O)Cc3cc(OC)c(OC)cc3[C@@H]2[C@@H]1Sc1ccccc1.
What is the InChIKey of ethyl (1R,2R,11bR)-9,10-dimethoxy-6-oxo-1-phenylsulfanyl-1,2,3,4,7,11b-hexahydrobenzo[a]quinolizine-2-carboxylate?
The InChIKey is CMPGNPDPEHNNCO-JJEOQYAHSA-N. The full InChI is InChI=1S/C24H27NO5S/c1-4-30-24(27)17-10-11-25-21(26)13-15-12-19(28-2)20(29-3)14-18(15)22(25)23(17)31-16-8-6-5-7-9-16/h5-9,12,14,17,22-23H,4,10-11,13H2,1-3H3/t17-,22+,23+/m0/s1.
What are the key properties of ethyl (1R,2R,11bR)-9,10-dimethoxy-6-oxo-1-phenylsulfanyl-1,2,3,4,7,11b-hexahydrobenzo[a]quinolizine-2-carboxylate?
ethyl (1R,2R,11bR)-9,10-dimethoxy-6-oxo-1-phenylsulfanyl-1,2,3,4,7,11b-hexahydrobenzo[a]quinolizine-2-carboxylate has a molecular weight of 441.55 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,11bR)-9,10-dimethoxy-6-oxo-1-phenylsulfanyl-1,2,3,4,7,11b-hexahydrobenzo[a]quinolizine-2-carboxylate is sourced from PubChem (CID 100930772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).