1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione

C27H24N8O5 — CID 5279891

IUPAC1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione
SMILESCOc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(c4ccccc4)c4n[nH]c(=O)o4)CC3)c12
InChIInChI=1S/C27H24N8O5/c1-15-30-14-35(33-15)24-22-21(19(39-2)13-29-24)18(12-28-22)23(36)26(37)34-10-8-17(9-11-34)20(16-6-4-3-5-7-16)25-31-32-27(38)40-25/h3-7,12-14,28H,8-11H2,1-2H3,(H,32,38)
InChIKeyNGJMFZVTWOGACR-UHFFFAOYSA-N
MW540.54 g/mol
LogP2.44
Rot. Bonds6

About 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione

1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione (PubChem CID 5279891) has the molecular formula C27H24N8O5 and a molecular weight of 540.54 g/mol. Its IUPAC name is 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione
PubChem CID5279891
Molecular FormulaC27H24N8O5
Molecular Weight540.54 g/mol
Exact Mass540.19
IUPAC Name1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione
SMILESCOc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(c4ccccc4)c4n[nH]c(=O)o4)CC3)c12
InChIInChI=1S/C27H24N8O5/c1-15-30-14-35(33-15)24-22-21(19(39-2)13-29-24)18(12-28-22)23(36)26(37)34-10-8-17(9-11-34)20(16-6-4-3-5-7-16)25-31-32-27(38)40-25/h3-7,12-14,28H,8-11H2,1-2H3,(H,32,38)
InChIKeyNGJMFZVTWOGACR-UHFFFAOYSA-N
XLogP2.44
TPSA164.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.54
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione (CID 5279891) is 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione is COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(c4ccccc4)c4n[nH]c(=O)o4)CC3)c12.
What is the InChIKey of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione?
The InChIKey is NGJMFZVTWOGACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N8O5/c1-15-30-14-35(33-15)24-22-21(19(39-2)13-29-24)18(12-28-22)23(36)26(37)34-10-8-17(9-11-34)20(16-6-4-3-5-7-16)25-31-32-27(38)40-25/h3-7,12-14,28H,8-11H2,1-2H3,(H,32,38).
What are the key properties of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione?
1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione has a molecular weight of 540.54 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 5279891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).