[2-(4-bromoanilino)-2-oxoethyl] (1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbodithioate

C38H46BrN3O5S2 — CID 122186370

IUPAC[2-(4-bromoanilino)-2-oxoethyl] (1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbodithioate
SMILESCC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=S)SCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C38H46BrN3O5S2/c1-6-23-21-41-13-11-24-17-33(44-2)35(46-4)19-29(24)31(41)15-26(23)16-32-30-20-36(47-5)34(45-3)18-25(30)12-14-42(32)38(48)49-22-37(43)40-28-9-7-27(39)8-10-28/h7-10,17-20,23,26,31-32H,6,11-16,21-22H2,1-5H3,(H,40,43)/t23-,26+,31-,32+/m0/s1
InChIKeyNYQKWDVXXVLEGH-JBENSDGMSA-N
MW768.84 g/mol
LogP8.08
Rot. Bonds10

About [2-(4-bromoanilino)-2-oxoethyl] (1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbodithioate

[2-(4-bromoanilino)-2-oxoethyl] (1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbodithioate (PubChem CID 122186370) has the molecular formula C38H46BrN3O5S2 and a molecular weight of 768.84 g/mol. Its IUPAC name is [2-(4-bromoanilino)-2-oxoethyl] (1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbodithioate.

Molecular Properties

Compound Name[2-(4-bromoanilino)-2-oxoethyl] (1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbodithioate
PubChem CID122186370
Molecular FormulaC38H46BrN3O5S2
Molecular Weight768.84 g/mol
Exact Mass767.21
IUPAC Name[2-(4-bromoanilino)-2-oxoethyl] (1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbodithioate
SMILESCC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=S)SCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C38H46BrN3O5S2/c1-6-23-21-41-13-11-24-17-33(44-2)35(46-4)19-29(24)31(41)15-26(23)16-32-30-20-36(47-5)34(45-3)18-25(30)12-14-42(32)38(48)49-22-37(43)40-28-9-7-27(39)8-10-28/h7-10,17-20,23,26,31-32H,6,11-16,21-22H2,1-5H3,(H,40,43)/t23-,26+,31-,32+/m0/s1
InChIKeyNYQKWDVXXVLEGH-JBENSDGMSA-N
XLogP8.08
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.84
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-(4-bromoanilino)-2-oxoethyl] (1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbodithioate with MolForge

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Related Compounds

sodium (1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbodithioate
CID 71458904
N-(3,4-dimethoxyphenyl)-2-[3-[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]sulfanylacetamide
CID 53463994
4-[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid
CID 71079859
benzyl 1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71079843
N-[(4-chlorophenyl)methyl]-1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 78075739
4-[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanal
CID 170249789
[(1S)-1-[[(2S,3S,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(furan-2-yl)methanone
CID 6352136
1-[(3-ethyl-9,10-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-N-octyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 90179816
(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 54239094
propan-2-yl (1R)-1-[[(2R,3R,11bS)-9,10-dimethoxy-3-propyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138531769
disodium;(2Z)-2-[2-[1-[(3-ethyl-9,10-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethylidene]butanedioic acid
CID 157369828
N-[(2-chlorophenyl)methyl]-1-[(3-ethyl-9,10-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 90179803

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] (1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbodithioate?
The IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] (1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbodithioate (CID 122186370) is [2-(4-bromoanilino)-2-oxoethyl] (1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbodithioate.
What is the SMILES notation for [2-(4-bromoanilino)-2-oxoethyl] (1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbodithioate?
The canonical SMILES for [2-(4-bromoanilino)-2-oxoethyl] (1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbodithioate is CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=S)SCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromoanilino)-2-oxoethyl] (1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbodithioate?
The InChIKey is NYQKWDVXXVLEGH-JBENSDGMSA-N. The full InChI is InChI=1S/C38H46BrN3O5S2/c1-6-23-21-41-13-11-24-17-33(44-2)35(46-4)19-29(24)31(41)15-26(23)16-32-30-20-36(47-5)34(45-3)18-25(30)12-14-42(32)38(48)49-22-37(43)40-28-9-7-27(39)8-10-28/h7-10,17-20,23,26,31-32H,6,11-16,21-22H2,1-5H3,(H,40,43)/t23-,26+,31-,32+/m0/s1.
What are the key properties of [2-(4-bromoanilino)-2-oxoethyl] (1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbodithioate?
[2-(4-bromoanilino)-2-oxoethyl] (1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbodithioate has a molecular weight of 768.84 g/mol, XLogP of 8.08, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromoanilino)-2-oxoethyl] (1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbodithioate is sourced from PubChem (CID 122186370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).