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

C55H57N11O14 — CID 159393119

IUPACdiethyl 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
SMILESCC1CNC(=O)c2cc3ccc(C(=O)O)nc3n21.CCOC(=O)c1ccc2cc(C(=O)OCC)[nH]c2n1.CCOC(=O)c1ccc2cc(C(=O)OCC)n(C(C)C#N)c2n1.CCOC(=O)c1ccc2cc3n(c2n1)C(C)CNC3=O
InChIInChI=1S/C16H17N3O4.C14H15N3O3.C13H14N2O4.C12H11N3O3/c1-4-22-15(20)12-7-6-11-8-13(16(21)23-5-2)19(10(3)9-17)14(11)18-12;1-3-20-14(19)10-5-4-9-6-11-13(18)15-7-8(2)17(11)12(9)16-10;1-3-18-12(16)9-6-5-8-7-10(13(17)19-4-2)15-11(8)14-9;1-6-5-13-11(16)9-4-7-2-3-8(12(17)18)14-10(7)15(6)9/h6-8,10H,4-5H2,1-3H3;4-6,8H,3,7H2,1-2H3,(H,15,18);5-7H,3-4H2,1-2H3,(H,14,15);2-4,6H,5H2,1H3,(H,13,16)(H,17,18)
InChIKeyLMJJIHZNTYWSGI-UHFFFAOYSA-N
MW1096.12 g/mol
LogP6.95
Rot. Bonds12

About 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

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 (PubChem CID 159393119) has the molecular formula C55H57N11O14 and a molecular weight of 1096.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namediethyl 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
PubChem CID159393119
Molecular FormulaC55H57N11O14
Molecular Weight1096.12 g/mol
Exact Mass1095.41
IUPAC Namediethyl 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
SMILESCC1CNC(=O)c2cc3ccc(C(=O)O)nc3n21.CCOC(=O)c1ccc2cc(C(=O)OCC)[nH]c2n1.CCOC(=O)c1ccc2cc(C(=O)OCC)n(C(C)C#N)c2n1.CCOC(=O)c1ccc2cc3n(c2n1)C(C)CNC3=O
InChIInChI=1S/C16H17N3O4.C14H15N3O3.C13H14N2O4.C12H11N3O3/c1-4-22-15(20)12-7-6-11-8-13(16(21)23-5-2)19(10(3)9-17)14(11)18-12;1-3-20-14(19)10-5-4-9-6-11-13(18)15-7-8(2)17(11)12(9)16-10;1-3-18-12(16)9-6-5-8-7-10(13(17)19-4-2)15-11(8)14-9;1-6-5-13-11(16)9-4-7-2-3-8(12(17)18)14-10(7)15(6)9/h6-8,10H,4-5H2,1-3H3;4-6,8H,3,7H2,1-2H3,(H,15,18);5-7H,3-4H2,1-2H3,(H,14,15);2-4,6H,5H2,1H3,(H,13,16)(H,17,18)
InChIKeyLMJJIHZNTYWSGI-UHFFFAOYSA-N
XLogP6.95
TPSA332.93 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001096.12
LogP ≤ 56.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

1-[(2S,6R)-2,6-dimethyl-4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]piperazin-1-yl]ethanone;ethyl 6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidine-4-carboxylate;6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidine-4-carboxylic acid;(2S)-2-[[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 158782225
N,3-dimethylpyridin-2-amine;ethanol;ethyl 2-hydroxy-1-methyl-3H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 7-hydroxypyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-oxo-1,7-dihydropyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate;3-methylpyridin-2-amine
CID 157445974
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
1-O-tert-butyl 2-O-ethyl 4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]pyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 4-[(E)-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrole-1,2-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;ethanol;ethyl (2S)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;ethyl 4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylate;(2S)-2-(phenylmethoxycarbonylamino)-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-1H-pyrrole-2-carbonyl]amino]propanoic acid;4-[(E)-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylic acid
CID 157591482
morpholin-4-yl-[4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methanone;4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 157696407
1-O-tert-butyl 2-O-ethyl 4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]pyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 4-[(E)-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrole-1,2-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;ethanol;ethyl 4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylate;methyl (2S)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;(2S)-2-(phenylmethoxycarbonylamino)-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-1H-pyrrole-2-carbonyl]amino]propanoic acid;4-[(E)-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylic acid
CID 157982711
N-[2-(dimethylamino)ethyl]-3-fluoro-5-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)pyridine-2-carboxamide;N-[2-(dimethylamino)ethyl]-5-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)pyridine-2-carboxamide;bis(N',N'-dimethylethane-1,2-diamine);3-fluoro-5-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)pyridine-2-carboxylic acid;5-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)pyridine-2-carboxylic acid
CID 158105406
ethyl 4-[methyl-(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 158572536
3-Aminobutan-2-ol;tert-butyl 4,5-dimethyl-2,2-dioxooxathiazolidine-3-carboxylate;tert-butyl 4,5-dimethyl-2-oxooxathiazolidine-3-carboxylate;tert-butyl 4-hydroxy-3-methylpentanoate;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;12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;3-nitrobutan-2-ol
CID 158699077
sodium;ethanol;ethyl 4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-(5,6,7,8-tetrahydroquinolin-7-yl)ethyl]-1H-pyrrole-2-carboxylate;4-[2-(5,6,7,8-tetrahydroquinolin-7-yl)ethyl]-1H-pyrrole-2-carboxylic acid;hydroxide
CID 158773823
1-Methylpiperazine;(4-methylpiperazin-1-yl)-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)methanone;5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid
CID 158786738
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CNC(=O)c2cc3ccc(C(=O)O)nc3n21.CCOC(=O)c1ccc2cc(C(=O)OCC)[nH]c2n1.CCOC(=O)c1ccc2cc(C(=O)OCC)n(C(C)C#N)c2n1.CCOC(=O)c1ccc2cc3n(c2n1)C(C)CNC3=O.
What is the InChIKey of 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?
The InChIKey is LMJJIHZNTYWSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4.C14H15N3O3.C13H14N2O4.C12H11N3O3/c1-4-22-15(20)12-7-6-11-8-13(16(21)23-5-2)19(10(3)9-17)14(11)18-12;1-3-20-14(19)10-5-4-9-6-11-13(18)15-7-8(2)17(11)12(9)16-10;1-3-18-12(16)9-6-5-8-7-10(13(17)19-4-2)15-11(8)14-9;1-6-5-13-11(16)9-4-7-2-3-8(12(17)18)14-10(7)15(6)9/h6-8,10H,4-5H2,1-3H3;4-6,8H,3,7H2,1-2H3,(H,15,18);5-7H,3-4H2,1-2H3,(H,14,15);2-4,6H,5H2,1H3,(H,13,16)(H,17,18).
What are the key properties of 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?
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 has a molecular weight of 1096.12 g/mol, XLogP of 6.95, 12 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159393119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).