[(6aR,9R)-4,7-dimethyl-5-methylsulfanyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl N,N-dimethylcarbamate;(Z)-but-2-enedioic acid

C25H33N3O6S — CID 70592841

IUPAC[(6aR,9R)-4,7-dimethyl-5-methylsulfanyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl N,N-dimethylcarbamate;(Z)-but-2-enedioic acid
SMILESCSc1c2c3c(cccc3n1C)C1C[C@@H](COC(=O)N(C)C)CN(C)[C@@H]1C2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H29N3O2S.C4H4O4/c1-22(2)21(25)26-12-13-9-15-14-7-6-8-17-19(14)16(20(27-5)24(17)4)10-18(15)23(3)11-13;5-3(6)1-2-4(7)8/h6-8,13,15,18H,9-12H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t13-,15?,18-;/m1./s1
InChIKeyHTJSAALPHLMAQS-IHVXGIBTSA-N
MW503.62 g/mol
LogP3.27
Rot. Bonds5

About [(6aR,9R)-4,7-dimethyl-5-methylsulfanyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl N,N-dimethylcarbamate;(Z)-but-2-enedioic acid

[(6aR,9R)-4,7-dimethyl-5-methylsulfanyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl N,N-dimethylcarbamate;(Z)-but-2-enedioic acid (PubChem CID 70592841) has the molecular formula C25H33N3O6S and a molecular weight of 503.62 g/mol. Its IUPAC name is [(6aR,9R)-4,7-dimethyl-5-methylsulfanyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl N,N-dimethylcarbamate;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name[(6aR,9R)-4,7-dimethyl-5-methylsulfanyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl N,N-dimethylcarbamate;(Z)-but-2-enedioic acid
PubChem CID70592841
Molecular FormulaC25H33N3O6S
Molecular Weight503.62 g/mol
Exact Mass503.21
IUPAC Name[(6aR,9R)-4,7-dimethyl-5-methylsulfanyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl N,N-dimethylcarbamate;(Z)-but-2-enedioic acid
SMILESCSc1c2c3c(cccc3n1C)C1C[C@@H](COC(=O)N(C)C)CN(C)[C@@H]1C2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H29N3O2S.C4H4O4/c1-22(2)21(25)26-12-13-9-15-14-7-6-8-17-19(14)16(20(27-5)24(17)4)10-18(15)23(3)11-13;5-3(6)1-2-4(7)8/h6-8,13,15,18H,9-12H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t13-,15?,18-;/m1./s1
InChIKeyHTJSAALPHLMAQS-IHVXGIBTSA-N
XLogP3.27
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(6aR,9R)-4,7-dimethyl-5-methylsulfanyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl N,N-dimethylcarbamate;(Z)-but-2-enedioic acid with MolForge

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Related Compounds

[(6aS,10aS)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl methyl carbonate
CID 70628113
2-[(6aR,10aR)-4,5,7-trimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl morpholine-4-carboxylate
CID 57159282
[(6aR,9R)-7-methyl-5-methylsulfanyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl azepane-2-carboxylate
CID 57023993
[(6aR,9R)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl azetidine-1-carboxylate
CID 70591508
[(6aR,9R)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl piperidine-1-carboxylate
CID 70591704
2-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-ethylethanamine;bis((E)-but-2-enedioic acid)
CID 6446086
[(6aR,9R,10aR)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl cyclopentanecarboxylate
CID 11794958
(Z)-4-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]pent-3-en-2-one
CID 6447653
benzyl N-[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-N-methylcarbamate
CID 91507582
3-[(6aR,9S)-5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-cyanopropanamide
CID 3068055
[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl piperidine-1-carboxylate
CID 54474973
[(6aS,10aS)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl methanesulfonate
CID 88812486

Frequently Asked Questions

What is the IUPAC name of [(6aR,9R)-4,7-dimethyl-5-methylsulfanyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl N,N-dimethylcarbamate;(Z)-but-2-enedioic acid?
The IUPAC name of [(6aR,9R)-4,7-dimethyl-5-methylsulfanyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl N,N-dimethylcarbamate;(Z)-but-2-enedioic acid (CID 70592841) is [(6aR,9R)-4,7-dimethyl-5-methylsulfanyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl N,N-dimethylcarbamate;(Z)-but-2-enedioic acid.
What is the SMILES notation for [(6aR,9R)-4,7-dimethyl-5-methylsulfanyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl N,N-dimethylcarbamate;(Z)-but-2-enedioic acid?
The canonical SMILES for [(6aR,9R)-4,7-dimethyl-5-methylsulfanyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl N,N-dimethylcarbamate;(Z)-but-2-enedioic acid is CSc1c2c3c(cccc3n1C)C1C[C@@H](COC(=O)N(C)C)CN(C)[C@@H]1C2.O=C(O)/C=C\C(=O)O.
What is the InChIKey of [(6aR,9R)-4,7-dimethyl-5-methylsulfanyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl N,N-dimethylcarbamate;(Z)-but-2-enedioic acid?
The InChIKey is HTJSAALPHLMAQS-IHVXGIBTSA-N. The full InChI is InChI=1S/C21H29N3O2S.C4H4O4/c1-22(2)21(25)26-12-13-9-15-14-7-6-8-17-19(14)16(20(27-5)24(17)4)10-18(15)23(3)11-13;5-3(6)1-2-4(7)8/h6-8,13,15,18H,9-12H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t13-,15?,18-;/m1./s1.
What are the key properties of [(6aR,9R)-4,7-dimethyl-5-methylsulfanyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl N,N-dimethylcarbamate;(Z)-but-2-enedioic acid?
[(6aR,9R)-4,7-dimethyl-5-methylsulfanyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl N,N-dimethylcarbamate;(Z)-but-2-enedioic acid has a molecular weight of 503.62 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,9R)-4,7-dimethyl-5-methylsulfanyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl N,N-dimethylcarbamate;(Z)-but-2-enedioic acid is sourced from PubChem (CID 70592841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).