1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[phenyl(1,3-thiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione

C26H24N4O4S — CID 5279858

IUPAC1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[phenyl(1,3-thiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione
SMILESCOc1ncc(OC)c2c(C(=O)C(=O)N3CCC(=C(c4ccccc4)c4nccs4)CC3)c[nH]c12
InChIInChI=1S/C26H24N4O4S/c1-33-19-15-29-24(34-2)22-21(19)18(14-28-22)23(31)26(32)30-11-8-17(9-12-30)20(25-27-10-13-35-25)16-6-4-3-5-7-16/h3-7,10,13-15,28H,8-9,11-12H2,1-2H3
InChIKeyOUPUUNLKXUODBV-UHFFFAOYSA-N
MW488.57 g/mol
LogP4.34
Rot. Bonds6

About 1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[phenyl(1,3-thiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione

1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[phenyl(1,3-thiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione (PubChem CID 5279858) has the molecular formula C26H24N4O4S and a molecular weight of 488.57 g/mol. Its IUPAC name is 1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[phenyl(1,3-thiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[phenyl(1,3-thiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione
PubChem CID5279858
Molecular FormulaC26H24N4O4S
Molecular Weight488.57 g/mol
Exact Mass488.15
IUPAC Name1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[phenyl(1,3-thiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione
SMILESCOc1ncc(OC)c2c(C(=O)C(=O)N3CCC(=C(c4ccccc4)c4nccs4)CC3)c[nH]c12
InChIInChI=1S/C26H24N4O4S/c1-33-19-15-29-24(34-2)22-21(19)18(14-28-22)23(31)26(32)30-11-8-17(9-12-30)20(25-27-10-13-35-25)16-6-4-3-5-7-16/h3-7,10,13-15,28H,8-9,11-12H2,1-2H3
InChIKeyOUPUUNLKXUODBV-UHFFFAOYSA-N
XLogP4.34
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[phenyl(1,3-thiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[phenyl(1,3-thiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione (CID 5279858) is 1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[phenyl(1,3-thiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[phenyl(1,3-thiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[phenyl(1,3-thiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione is COc1ncc(OC)c2c(C(=O)C(=O)N3CCC(=C(c4ccccc4)c4nccs4)CC3)c[nH]c12.
What is the InChIKey of 1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[phenyl(1,3-thiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione?
The InChIKey is OUPUUNLKXUODBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4S/c1-33-19-15-29-24(34-2)22-21(19)18(14-28-22)23(31)26(32)30-11-8-17(9-12-30)20(25-27-10-13-35-25)16-6-4-3-5-7-16/h3-7,10,13-15,28H,8-9,11-12H2,1-2H3.
What are the key properties of 1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[phenyl(1,3-thiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione?
1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[phenyl(1,3-thiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione has a molecular weight of 488.57 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[phenyl(1,3-thiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 5279858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).