ethyl 6-acetyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylate;10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid

C38H38N8O9 — CID 158874483

IUPACethyl 6-acetyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylate;10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid
SMILESCCOC(=O)c1cc2ccc(C(C)=O)nc2[nH]1.CCOC(=O)c1ccc2cc3n(c2n1)CCCNC3=O.O=C(O)c1ccc2cc3n(c2n1)CCCNC3=O
InChIInChI=1S/C14H15N3O3.C12H11N3O3.C12H12N2O3/c1-2-20-14(19)10-5-4-9-8-11-13(18)15-6-3-7-17(11)12(9)16-10;16-11-9-6-7-2-3-8(12(17)18)14-10(7)15(9)5-1-4-13-11;1-3-17-12(16)10-6-8-4-5-9(7(2)15)13-11(8)14-10/h4-5,8H,2-3,6-7H2,1H3,(H,15,18);2-3,6H,1,4-5H2,(H,13,16)(H,17,18);4-6H,3H2,1-2H3,(H,13,14)
InChIKeyJCGLUJBINGLTNT-UHFFFAOYSA-N
MW750.77 g/mol
LogP4.16
Rot. Bonds6

About ethyl 6-acetyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylate;10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid

ethyl 6-acetyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylate;10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid (PubChem CID 158874483) has the molecular formula C38H38N8O9 and a molecular weight of 750.77 g/mol. Its IUPAC name is ethyl 6-acetyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylate;10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid.

Molecular Properties

Compound Nameethyl 6-acetyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylate;10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid
PubChem CID158874483
Molecular FormulaC38H38N8O9
Molecular Weight750.77 g/mol
Exact Mass750.28
IUPAC Nameethyl 6-acetyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylate;10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid
SMILESCCOC(=O)c1cc2ccc(C(C)=O)nc2[nH]1.CCOC(=O)c1ccc2cc3n(c2n1)CCCNC3=O.O=C(O)c1ccc2cc3n(c2n1)CCCNC3=O
InChIInChI=1S/C14H15N3O3.C12H11N3O3.C12H12N2O3/c1-2-20-14(19)10-5-4-9-8-11-13(18)15-6-3-7-17(11)12(9)16-10;16-11-9-6-7-2-3-8(12(17)18)14-10(7)15(9)5-1-4-13-11;1-3-17-12(16)10-6-8-4-5-9(7(2)15)13-11(8)14-10/h4-5,8H,2-3,6-7H2,1H3,(H,15,18);2-3,6H,1,4-5H2,(H,13,16)(H,17,18);4-6H,3H2,1-2H3,(H,13,14)
InChIKeyJCGLUJBINGLTNT-UHFFFAOYSA-N
XLogP4.16
TPSA229.49 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.77
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze ethyl 6-acetyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylate;10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid with MolForge

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Related Compounds

ethyl 5-[5-[7-[5-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)-3,4-diethyl-1H-pyrrol-2-yl]-1,8-naphthyridin-1-ium-2-yl]-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrole-2-carboxylate;(Z)-4-hydroxy-4-oxobut-2-enoate
CID 168336046
Diethyl 1-(3-aminobutan-2-yl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate
CID 157556077
10-tert-butyl-12-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-11-one;1-tert-butyl-6H-pyrrolo[2,3-b][1,5]naphthyridin-4-one;10-tert-butyl-2,4,10,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7,11-pentaen-13-one;ethane
CID 158146957
Diethyl 1-(3-amino-2,2-dimethylpropyl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate
CID 158162591
10-oxo-N-quinolin-3-yl-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxamide;10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid
CID 158956348
18-Cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;ethyl 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate;dihydrochloride
CID 159322340
diethyl 1-(1-cyanoethyl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1H-pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;ethyl 13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate;13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid
CID 159393119
diethyl 1-[(2S)-1-aminopropan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate
CID 159481285
(12S,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;(12R,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;ethyl (12S,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate;ethyl (12R,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate
CID 159626423
(2S)-1-aminopropan-2-ol;tert-butyl N-[(2S)-2-hydroxypropyl]carbamate;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;tert-butyl (5S)-5-methyl-2-oxooxathiazolidine-3-carboxylate;diethyl 1-[(2S)-1-aminopropan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid
CID 160226850
N-(5-tert-butyl-1,2-oxazol-3-yl)-10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxamide;10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid
CID 160513280
4-aminobutan-2-ol;tert-butyl N-(3-hydroxybutyl)carbamate;tert-butyl 6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl 6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1-(4-aminobutan-2-yl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;14-methyl-10-oxo-1,3,8,11-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid
CID 160572196

Frequently Asked Questions

What is the IUPAC name of ethyl 6-acetyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylate;10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid?
The IUPAC name of ethyl 6-acetyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylate;10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid (CID 158874483) is ethyl 6-acetyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylate;10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid.
What is the SMILES notation for ethyl 6-acetyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylate;10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid?
The canonical SMILES for ethyl 6-acetyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylate;10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid is CCOC(=O)c1cc2ccc(C(C)=O)nc2[nH]1.CCOC(=O)c1ccc2cc3n(c2n1)CCCNC3=O.O=C(O)c1ccc2cc3n(c2n1)CCCNC3=O.
What is the InChIKey of ethyl 6-acetyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylate;10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid?
The InChIKey is JCGLUJBINGLTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3.C12H11N3O3.C12H12N2O3/c1-2-20-14(19)10-5-4-9-8-11-13(18)15-6-3-7-17(11)12(9)16-10;16-11-9-6-7-2-3-8(12(17)18)14-10(7)15(9)5-1-4-13-11;1-3-17-12(16)10-6-8-4-5-9(7(2)15)13-11(8)14-10/h4-5,8H,2-3,6-7H2,1H3,(H,15,18);2-3,6H,1,4-5H2,(H,13,16)(H,17,18);4-6H,3H2,1-2H3,(H,13,14).
What are the key properties of ethyl 6-acetyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylate;10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid?
ethyl 6-acetyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylate;10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid has a molecular weight of 750.77 g/mol, XLogP of 4.16, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-acetyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylate;10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxylic acid is sourced from PubChem (CID 158874483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).