bis([(6aR,9R)-5-bromo-7-propyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-[(2S,4S)-2,4-dimethylazetidin-1-yl]methanone);2,3-dihydroxybutanedioic acid

C50H62Br2N6O8 — CID 175881778

IUPACbis([(6aR,9R)-5-bromo-7-propyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-[(2S,4S)-2,4-dimethylazetidin-1-yl]methanone);2,3-dihydroxybutanedioic acid
SMILESCCCN1C[C@H](C(=O)N2[C@@H](C)C[C@@H]2C)C=C2c3cccc4[nH]c(Br)c(c34)C[C@H]21.CCCN1C[C@H](C(=O)N2[C@@H](C)C[C@@H]2C)C=C2c3cccc4[nH]c(Br)c(c34)C[C@H]21.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/2C23H28BrN3O.C4H6O6/c2*1-4-8-26-12-15(23(28)27-13(2)9-14(27)3)10-17-16-6-5-7-19-21(16)18(11-20(17)26)22(24)25-19;5-1(3(7)8)2(6)4(9)10/h2*5-7,10,13-15,20,25H,4,8-9,11-12H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t2*13-,14-,15+,20+;/m00./s1
InChIKeySNBHJTVSCFBUNC-JLXFDBNZSA-N
MW1034.89 g/mol
LogP7.06
Rot. Bonds9

About bis([(6aR,9R)-5-bromo-7-propyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-[(2S,4S)-2,4-dimethylazetidin-1-yl]methanone);2,3-dihydroxybutanedioic acid

bis([(6aR,9R)-5-bromo-7-propyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-[(2S,4S)-2,4-dimethylazetidin-1-yl]methanone);2,3-dihydroxybutanedioic acid (PubChem CID 175881778) has the molecular formula C50H62Br2N6O8 and a molecular weight of 1034.89 g/mol. Its IUPAC name is bis([(6aR,9R)-5-bromo-7-propyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-[(2S,4S)-2,4-dimethylazetidin-1-yl]methanone);2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Namebis([(6aR,9R)-5-bromo-7-propyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-[(2S,4S)-2,4-dimethylazetidin-1-yl]methanone);2,3-dihydroxybutanedioic acid
PubChem CID175881778
Molecular FormulaC50H62Br2N6O8
Molecular Weight1034.89 g/mol
Exact Mass1032.30
IUPAC Namebis([(6aR,9R)-5-bromo-7-propyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-[(2S,4S)-2,4-dimethylazetidin-1-yl]methanone);2,3-dihydroxybutanedioic acid
SMILESCCCN1C[C@H](C(=O)N2[C@@H](C)C[C@@H]2C)C=C2c3cccc4[nH]c(Br)c(c34)C[C@H]21.CCCN1C[C@H](C(=O)N2[C@@H](C)C[C@@H]2C)C=C2c3cccc4[nH]c(Br)c(c34)C[C@H]21.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/2C23H28BrN3O.C4H6O6/c2*1-4-8-26-12-15(23(28)27-13(2)9-14(27)3)10-17-16-6-5-7-19-21(16)18(11-20(17)26)22(24)25-19;5-1(3(7)8)2(6)4(9)10/h2*5-7,10,13-15,20,25H,4,8-9,11-12H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t2*13-,14-,15+,20+;/m00./s1
InChIKeySNBHJTVSCFBUNC-JLXFDBNZSA-N
XLogP7.06
TPSA193.74 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001034.89
LogP ≤ 57.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze bis([(6aR,9R)-5-bromo-7-propyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-[(2S,4S)-2,4-dimethylazetidin-1-yl]methanone);2,3-dihydroxybutanedioic acid with MolForge

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Related Compounds

[(9R)-5-bromo-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-morpholin-4-ylmethanone
CID 166091744
(6aR,9R)-5-bromo-N-cyclopropyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 67943696
(6aR,9R)-5-bromo-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxylic acid
CID 142759981
1-[(9R)-5-bromo-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N,N-diethylethenamine
CID 167513632
(6aR,9R)-7-[5-[[(6aR,9R)-7-(3,3,3-trifluoropropyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-ethylamino]pentyl]-5-bromo-N,N-diethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 172578056
1-[(6aR,9R)-9-[(2S,4S)-2,4-dimethylazetidine-1-carbonyl]-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]ethanone
CID 169433876
[(6aR,9R)-7-propan-2-yl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-(2,4-dimethylazetidin-1-yl)methanone
CID 166092005
1-[(6aR,9R)-9-(2,4-dimethylazetidine-1-carbonyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]propan-1-one
CID 166091836
(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
(6aR,9R)-5-bromo-N-[(3S)-6-[hydroxy(diphenyl)silyl]-6-methylheptan-3-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 90251328
cyclopropane;7-propyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 171536907
[(6aR,9R)-5-bromo-7,9-dimethyl-4,6,6a,8-tetrahydroindolo[4,3-fg]quinolin-9-yl]methanol
CID 70118962

Frequently Asked Questions

What is the IUPAC name of bis([(6aR,9R)-5-bromo-7-propyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-[(2S,4S)-2,4-dimethylazetidin-1-yl]methanone);2,3-dihydroxybutanedioic acid?
The IUPAC name of bis([(6aR,9R)-5-bromo-7-propyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-[(2S,4S)-2,4-dimethylazetidin-1-yl]methanone);2,3-dihydroxybutanedioic acid (CID 175881778) is bis([(6aR,9R)-5-bromo-7-propyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-[(2S,4S)-2,4-dimethylazetidin-1-yl]methanone);2,3-dihydroxybutanedioic acid.
What is the SMILES notation for bis([(6aR,9R)-5-bromo-7-propyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-[(2S,4S)-2,4-dimethylazetidin-1-yl]methanone);2,3-dihydroxybutanedioic acid?
The canonical SMILES for bis([(6aR,9R)-5-bromo-7-propyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-[(2S,4S)-2,4-dimethylazetidin-1-yl]methanone);2,3-dihydroxybutanedioic acid is CCCN1C[C@H](C(=O)N2[C@@H](C)C[C@@H]2C)C=C2c3cccc4[nH]c(Br)c(c34)C[C@H]21.CCCN1C[C@H](C(=O)N2[C@@H](C)C[C@@H]2C)C=C2c3cccc4[nH]c(Br)c(c34)C[C@H]21.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of bis([(6aR,9R)-5-bromo-7-propyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-[(2S,4S)-2,4-dimethylazetidin-1-yl]methanone);2,3-dihydroxybutanedioic acid?
The InChIKey is SNBHJTVSCFBUNC-JLXFDBNZSA-N. The full InChI is InChI=1S/2C23H28BrN3O.C4H6O6/c2*1-4-8-26-12-15(23(28)27-13(2)9-14(27)3)10-17-16-6-5-7-19-21(16)18(11-20(17)26)22(24)25-19;5-1(3(7)8)2(6)4(9)10/h2*5-7,10,13-15,20,25H,4,8-9,11-12H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t2*13-,14-,15+,20+;/m00./s1.
What are the key properties of bis([(6aR,9R)-5-bromo-7-propyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-[(2S,4S)-2,4-dimethylazetidin-1-yl]methanone);2,3-dihydroxybutanedioic acid?
bis([(6aR,9R)-5-bromo-7-propyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-[(2S,4S)-2,4-dimethylazetidin-1-yl]methanone);2,3-dihydroxybutanedioic acid has a molecular weight of 1034.89 g/mol, XLogP of 7.06, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis([(6aR,9R)-5-bromo-7-propyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-[(2S,4S)-2,4-dimethylazetidin-1-yl]methanone);2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 175881778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).