1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-piperidin-1-ylethane-1,2-dione

C17H18N6O3 — CID 157125285

IUPAC1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-piperidin-1-ylethane-1,2-dione
SMILESCOc1cnc(-n2ccnn2)c2[nH]cc(C(=O)C(=O)N3CCCCC3)c12
InChIInChI=1S/C17H18N6O3/c1-26-12-10-19-16(23-8-5-20-21-23)14-13(12)11(9-18-14)15(24)17(25)22-6-3-2-4-7-22/h5,8-10,18H,2-4,6-7H2,1H3
InChIKeyAIKYXRMNUXMQFR-UHFFFAOYSA-N
MW354.37 g/mol
LogP1.35
Rot. Bonds4

About 1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-piperidin-1-ylethane-1,2-dione

1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-piperidin-1-ylethane-1,2-dione (PubChem CID 157125285) has the molecular formula C17H18N6O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is 1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-piperidin-1-ylethane-1,2-dione.

Molecular Properties

Compound Name1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-piperidin-1-ylethane-1,2-dione
PubChem CID157125285
Molecular FormulaC17H18N6O3
Molecular Weight354.37 g/mol
Exact Mass354.14
IUPAC Name1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-piperidin-1-ylethane-1,2-dione
SMILESCOc1cnc(-n2ccnn2)c2[nH]cc(C(=O)C(=O)N3CCCCC3)c12
InChIInChI=1S/C17H18N6O3/c1-26-12-10-19-16(23-8-5-20-21-23)14-13(12)11(9-18-14)15(24)17(25)22-6-3-2-4-7-22/h5,8-10,18H,2-4,6-7H2,1H3
InChIKeyAIKYXRMNUXMQFR-UHFFFAOYSA-N
XLogP1.35
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-phenyl-5,6,8,8a-tetrahydro-1H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethane-1,2-dione
CID 90048486
1-(4-benzoyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione;1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3,5,6-tetradeuterio-4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione
CID 162144068
1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(2R)-2-methylpyrrolidine-2-carbonyl]piperazin-1-yl]ethane-1,2-dione
CID 67963465
1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2,2,6,6-tetramethylpiperidine-4-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 67963451
1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(oxane-4-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 57377686
1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-phenoxypiperidin-1-yl)ethane-1,2-dione
CID 86295938
ethyl 2-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]pyridine-3-carboxylate
CID 24874923
1-(4-benzylpiperidin-1-yl)-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 73292586
1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylcyclopropyl)piperazin-1-yl]ethane-1,2-dione
CID 86274793
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[4-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958774
1-[4-(cyclohexatrienecarbonyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 123313725
1-(3-bromo-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 58417756

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-piperidin-1-ylethane-1,2-dione?
The IUPAC name of 1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-piperidin-1-ylethane-1,2-dione (CID 157125285) is 1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-piperidin-1-ylethane-1,2-dione.
What is the SMILES notation for 1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-piperidin-1-ylethane-1,2-dione?
The canonical SMILES for 1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-piperidin-1-ylethane-1,2-dione is COc1cnc(-n2ccnn2)c2[nH]cc(C(=O)C(=O)N3CCCCC3)c12.
What is the InChIKey of 1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-piperidin-1-ylethane-1,2-dione?
The InChIKey is AIKYXRMNUXMQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3/c1-26-12-10-19-16(23-8-5-20-21-23)14-13(12)11(9-18-14)15(24)17(25)22-6-3-2-4-7-22/h5,8-10,18H,2-4,6-7H2,1H3.
What are the key properties of 1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-piperidin-1-ylethane-1,2-dione?
1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-piperidin-1-ylethane-1,2-dione has a molecular weight of 354.37 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-piperidin-1-ylethane-1,2-dione is sourced from PubChem (CID 157125285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).