1-(1-hydroxy-5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-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

C27H23N7O4 — CID 44602862

IUPAC1-(1-hydroxy-5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-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
SMILESCOc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(-c5ccccn5)cccc4C3O)c12
InChIInChI=1S/C27H23N7O4/c1-15-31-14-34(32-15)25-23-22(21(38-2)13-30-25)19(12-29-23)24(35)27(37)33-11-9-16-17(20-8-3-4-10-28-20)6-5-7-18(16)26(33)36/h3-8,10,12-14,26,29,36H,9,11H2,1-2H3
InChIKeySMMHAVDXISCRPS-UHFFFAOYSA-N
MW509.53 g/mol
LogP2.78
Rot. Bonds5

About 1-(1-hydroxy-5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-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

1-(1-hydroxy-5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-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 (PubChem CID 44602862) has the molecular formula C27H23N7O4 and a molecular weight of 509.53 g/mol. Its IUPAC name is 1-(1-hydroxy-5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-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.

Molecular Properties

Compound Name1-(1-hydroxy-5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-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
PubChem CID44602862
Molecular FormulaC27H23N7O4
Molecular Weight509.53 g/mol
Exact Mass509.18
IUPAC Name1-(1-hydroxy-5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-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
SMILESCOc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(-c5ccccn5)cccc4C3O)c12
InChIInChI=1S/C27H23N7O4/c1-15-31-14-34(32-15)25-23-22(21(38-2)13-30-25)19(12-29-23)24(35)27(37)33-11-9-16-17(20-8-3-4-10-28-20)6-5-7-18(16)26(33)36/h3-8,10,12-14,26,29,36H,9,11H2,1-2H3
InChIKeySMMHAVDXISCRPS-UHFFFAOYSA-N
XLogP2.78
TPSA139.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.53
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-(1-hydroxy-5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-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?
The IUPAC name of 1-(1-hydroxy-5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-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 44602862) is 1-(1-hydroxy-5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-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.
What is the SMILES notation for 1-(1-hydroxy-5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-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?
The canonical SMILES for 1-(1-hydroxy-5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-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 is COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(-c5ccccn5)cccc4C3O)c12.
What is the InChIKey of 1-(1-hydroxy-5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-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?
The InChIKey is SMMHAVDXISCRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O4/c1-15-31-14-34(32-15)25-23-22(21(38-2)13-30-25)19(12-29-23)24(35)27(37)33-11-9-16-17(20-8-3-4-10-28-20)6-5-7-18(16)26(33)36/h3-8,10,12-14,26,29,36H,9,11H2,1-2H3.
What are the key properties of 1-(1-hydroxy-5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-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?
1-(1-hydroxy-5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-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 has a molecular weight of 509.53 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-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 is sourced from PubChem (CID 44602862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).