1-[4-methoxy-7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione

C26H21N7O3 — CID 44555546

IUPAC1-[4-methoxy-7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione
SMILESCOc1cnc(-n2cncn2)c2[nH]cc(C(=O)C(=O)N3CCc4c(cccc4-c4ccccn4)C3)c12
InChIInChI=1S/C26H21N7O3/c1-36-21-12-30-25(33-15-27-14-31-33)23-22(21)19(11-29-23)24(34)26(35)32-10-8-17-16(13-32)5-4-6-18(17)20-7-2-3-9-28-20/h2-7,9,11-12,14-15,29H,8,10,13H2,1H3
InChIKeyCJXUFBDOKJTFDK-UHFFFAOYSA-N
MW479.50 g/mol
LogP2.98
Rot. Bonds5

About 1-[4-methoxy-7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione

1-[4-methoxy-7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione (PubChem CID 44555546) has the molecular formula C26H21N7O3 and a molecular weight of 479.50 g/mol. Its IUPAC name is 1-[4-methoxy-7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-methoxy-7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione
PubChem CID44555546
Molecular FormulaC26H21N7O3
Molecular Weight479.50 g/mol
Exact Mass479.17
IUPAC Name1-[4-methoxy-7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione
SMILESCOc1cnc(-n2cncn2)c2[nH]cc(C(=O)C(=O)N3CCc4c(cccc4-c4ccccn4)C3)c12
InChIInChI=1S/C26H21N7O3/c1-36-21-12-30-25(33-15-27-14-31-33)23-22(21)19(11-29-23)24(34)26(35)32-10-8-17-16(13-32)5-4-6-18(17)20-7-2-3-9-28-20/h2-7,9,11-12,14-15,29H,8,10,13H2,1H3
InChIKeyCJXUFBDOKJTFDK-UHFFFAOYSA-N
XLogP2.98
TPSA118.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-methoxy-7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione?
The IUPAC name of 1-[4-methoxy-7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione (CID 44555546) is 1-[4-methoxy-7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-methoxy-7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione?
The canonical SMILES for 1-[4-methoxy-7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione is COc1cnc(-n2cncn2)c2[nH]cc(C(=O)C(=O)N3CCc4c(cccc4-c4ccccn4)C3)c12.
What is the InChIKey of 1-[4-methoxy-7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione?
The InChIKey is CJXUFBDOKJTFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N7O3/c1-36-21-12-30-25(33-15-27-14-31-33)23-22(21)19(11-29-23)24(34)26(35)32-10-8-17-16(13-32)5-4-6-18(17)20-7-2-3-9-28-20/h2-7,9,11-12,14-15,29H,8,10,13H2,1H3.
What are the key properties of 1-[4-methoxy-7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione?
1-[4-methoxy-7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione has a molecular weight of 479.50 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione is sourced from PubChem (CID 44555546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).