(2,5-dioxopyrrolidin-1-yl) 4-[4-[3-[(6aR,9R)-9-(diethylcarbamoyl)-5a-hydroxy-7-methyl-5-oxo-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]propylcarbamoyl]phenyl]benzoate

C41H43N5O8 — CID 89390466

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[4-[3-[(6aR,9R)-9-(diethylcarbamoyl)-5a-hydroxy-7-methyl-5-oxo-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]propylcarbamoyl]phenyl]benzoate
SMILESCCN(CC)C(=O)[C@@H]1C=C2c3cccc4c3C(O)(C[C@H]2N(C)C1)C(=O)N4CCCNC(=O)c1ccc(-c2ccc(C(=O)ON3C(=O)CCC3=O)cc2)cc1
InChIInChI=1S/C41H43N5O8/c1-4-44(5-2)38(50)29-22-31-30-8-6-9-32-36(30)41(53,23-33(31)43(3)24-29)40(52)45(32)21-7-20-42-37(49)27-14-10-25(11-15-27)26-12-16-28(17-13-26)39(51)54-46-34(47)18-19-35(46)48/h6,8-17,22,29,33,53H,4-5,7,18-21,23-24H2,1-3H3,(H,42,49)/t29-,33-,41?/m1/s1
InChIKeyRBIKMBHEEOTOSJ-RQIMIYPRSA-N
MW733.82 g/mol
LogP3.51
Rot. Bonds11

About (2,5-dioxopyrrolidin-1-yl) 4-[4-[3-[(6aR,9R)-9-(diethylcarbamoyl)-5a-hydroxy-7-methyl-5-oxo-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]propylcarbamoyl]phenyl]benzoate

(2,5-dioxopyrrolidin-1-yl) 4-[4-[3-[(6aR,9R)-9-(diethylcarbamoyl)-5a-hydroxy-7-methyl-5-oxo-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]propylcarbamoyl]phenyl]benzoate (PubChem CID 89390466) has the molecular formula C41H43N5O8 and a molecular weight of 733.82 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[4-[3-[(6aR,9R)-9-(diethylcarbamoyl)-5a-hydroxy-7-methyl-5-oxo-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]propylcarbamoyl]phenyl]benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[4-[3-[(6aR,9R)-9-(diethylcarbamoyl)-5a-hydroxy-7-methyl-5-oxo-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]propylcarbamoyl]phenyl]benzoate
PubChem CID89390466
Molecular FormulaC41H43N5O8
Molecular Weight733.82 g/mol
Exact Mass733.31
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[4-[3-[(6aR,9R)-9-(diethylcarbamoyl)-5a-hydroxy-7-methyl-5-oxo-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]propylcarbamoyl]phenyl]benzoate
SMILESCCN(CC)C(=O)[C@@H]1C=C2c3cccc4c3C(O)(C[C@H]2N(C)C1)C(=O)N4CCCNC(=O)c1ccc(-c2ccc(C(=O)ON3C(=O)CCC3=O)cc2)cc1
InChIInChI=1S/C41H43N5O8/c1-4-44(5-2)38(50)29-22-31-30-8-6-9-32-36(30)41(53,23-33(31)43(3)24-29)40(52)45(32)21-7-20-42-37(49)27-14-10-25(11-15-27)26-12-16-28(17-13-26)39(51)54-46-34(47)18-19-35(46)48/h6,8-17,22,29,33,53H,4-5,7,18-21,23-24H2,1-3H3,(H,42,49)/t29-,33-,41?/m1/s1
InChIKeyRBIKMBHEEOTOSJ-RQIMIYPRSA-N
XLogP3.51
TPSA156.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500733.82
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) 4-[4-[3-[(6aR,9R)-9-(diethylcarbamoyl)-5a-hydroxy-7-methyl-5-oxo-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]propylcarbamoyl]phenyl]benzoate with MolForge

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Related Compounds

(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;1-chloropyrrolidine-2,5-dione
CID 174850219
(6aR,9R)-5-bromo-3-deuterio-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 177094387
(4R)-N,N-diethyl-11-formyl-6-methyl-6,11-diazatetracyclo[7.6.2.02,7.012,16]heptadeca-1(16),2,9,12,14-pentaene-4-carboxamide
CID 170763779
(6aR,9R)-4-N,9-N,9-N-triethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4,9-dicarboxamide
CID 170763652
methyl 4-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]benzoate
CID 89390468
(9R)-4-acetyl-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 168945021
(6aR,9R)-4-(2-aminoacetyl)-5-bromo-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 169001393
(6aR,9R)-N,N-diethyl-5-fluoro-7-methyl-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 170763714
(4R,7S)-14-chloro-N,N-diethyl-6-methyl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,10,12,14-pentaene-4-carboxamide
CID 176977727
5-bromo-N,N-diethyl-7-methyl-4-[2-(methylamino)acetyl]-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 169001499
(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;ethene;propane-1,3-diol
CID 174860696
(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;hexadecanedioic acid
CID 174864817

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[4-[3-[(6aR,9R)-9-(diethylcarbamoyl)-5a-hydroxy-7-methyl-5-oxo-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]propylcarbamoyl]phenyl]benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[4-[3-[(6aR,9R)-9-(diethylcarbamoyl)-5a-hydroxy-7-methyl-5-oxo-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]propylcarbamoyl]phenyl]benzoate (CID 89390466) is (2,5-dioxopyrrolidin-1-yl) 4-[4-[3-[(6aR,9R)-9-(diethylcarbamoyl)-5a-hydroxy-7-methyl-5-oxo-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]propylcarbamoyl]phenyl]benzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[4-[3-[(6aR,9R)-9-(diethylcarbamoyl)-5a-hydroxy-7-methyl-5-oxo-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]propylcarbamoyl]phenyl]benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[4-[3-[(6aR,9R)-9-(diethylcarbamoyl)-5a-hydroxy-7-methyl-5-oxo-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]propylcarbamoyl]phenyl]benzoate is CCN(CC)C(=O)[C@@H]1C=C2c3cccc4c3C(O)(C[C@H]2N(C)C1)C(=O)N4CCCNC(=O)c1ccc(-c2ccc(C(=O)ON3C(=O)CCC3=O)cc2)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[4-[3-[(6aR,9R)-9-(diethylcarbamoyl)-5a-hydroxy-7-methyl-5-oxo-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]propylcarbamoyl]phenyl]benzoate?
The InChIKey is RBIKMBHEEOTOSJ-RQIMIYPRSA-N. The full InChI is InChI=1S/C41H43N5O8/c1-4-44(5-2)38(50)29-22-31-30-8-6-9-32-36(30)41(53,23-33(31)43(3)24-29)40(52)45(32)21-7-20-42-37(49)27-14-10-25(11-15-27)26-12-16-28(17-13-26)39(51)54-46-34(47)18-19-35(46)48/h6,8-17,22,29,33,53H,4-5,7,18-21,23-24H2,1-3H3,(H,42,49)/t29-,33-,41?/m1/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[4-[3-[(6aR,9R)-9-(diethylcarbamoyl)-5a-hydroxy-7-methyl-5-oxo-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]propylcarbamoyl]phenyl]benzoate?
(2,5-dioxopyrrolidin-1-yl) 4-[4-[3-[(6aR,9R)-9-(diethylcarbamoyl)-5a-hydroxy-7-methyl-5-oxo-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]propylcarbamoyl]phenyl]benzoate has a molecular weight of 733.82 g/mol, XLogP of 3.51, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[4-[3-[(6aR,9R)-9-(diethylcarbamoyl)-5a-hydroxy-7-methyl-5-oxo-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]propylcarbamoyl]phenyl]benzoate is sourced from PubChem (CID 89390466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).