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

C35H44N2Na2O7+2 — CID 157369828

IUPACdisodium;(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
SMILESCCC1CN2CCc3cc(C)c(C)cc3C2CC1CC1c2cc(OC)c(OC)cc2CCN1C(=O)/C=C(/CC(=O)O)C(=O)O.[Na+].[Na+]
InChIInChI=1S/C35H44N2O7.2Na/c1-6-22-19-36-9-7-23-11-20(2)21(3)12-27(23)29(36)13-25(22)14-30-28-18-32(44-5)31(43-4)15-24(28)8-10-37(30)33(38)16-26(35(41)42)17-34(39)40;;/h11-12,15-16,18,22,25,29-30H,6-10,13-14,17,19H2,1-5H3,(H,39,40)(H,41,42);;/q;2*+1/b26-16-;;
InChIKeyFQGUGEYPTIXENN-ASICCRSXSA-N
MW650.72 g/mol
LogP-0.72
Rot. Bonds9

About 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

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 (PubChem CID 157369828) has the molecular formula C35H44N2Na2O7+2 and a molecular weight of 650.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedisodium;(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
PubChem CID157369828
Molecular FormulaC35H44N2Na2O7+2
Molecular Weight650.72 g/mol
Exact Mass650.29
IUPAC Namedisodium;(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
SMILESCCC1CN2CCc3cc(C)c(C)cc3C2CC1CC1c2cc(OC)c(OC)cc2CCN1C(=O)/C=C(/CC(=O)O)C(=O)O.[Na+].[Na+]
InChIInChI=1S/C35H44N2O7.2Na/c1-6-22-19-36-9-7-23-11-20(2)21(3)12-27(23)29(36)13-25(22)14-30-28-18-32(44-5)31(43-4)15-24(28)8-10-37(30)33(38)16-26(35(41)42)17-34(39)40;;/h11-12,15-16,18,22,25,29-30H,6-10,13-14,17,19H2,1-5H3,(H,39,40)(H,41,42);;/q;2*+1/b26-16-;;
InChIKeyFQGUGEYPTIXENN-ASICCRSXSA-N
XLogP-0.72
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.72
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
(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
[(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
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
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
[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
2-amino-1-[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]-3-phenylpropan-1-one;perchloric acid
CID 54606151
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1CN2CCc3cc(C)c(C)cc3C2CC1CC1c2cc(OC)c(OC)cc2CCN1C(=O)/C=C(/CC(=O)O)C(=O)O.[Na+].[Na+].
What is the InChIKey of 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?
The InChIKey is FQGUGEYPTIXENN-ASICCRSXSA-N. The full InChI is InChI=1S/C35H44N2O7.2Na/c1-6-22-19-36-9-7-23-11-20(2)21(3)12-27(23)29(36)13-25(22)14-30-28-18-32(44-5)31(43-4)15-24(28)8-10-37(30)33(38)16-26(35(41)42)17-34(39)40;;/h11-12,15-16,18,22,25,29-30H,6-10,13-14,17,19H2,1-5H3,(H,39,40)(H,41,42);;/q;2*+1/b26-16-;;.
What are the key properties of 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?
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 has a molecular weight of 650.72 g/mol, XLogP of -0.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157369828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).