1-[4-methoxy-7-[5-(methoxymethyl)-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

C28H25N7O4 — CID 44555724

IUPAC1-[4-methoxy-7-[5-(methoxymethyl)-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
SMILESCOCc1ncnn1-c1ncc(OC)c2c(C(=O)C(=O)N3CCc4c(cccc4-c4ccccn4)C3)c[nH]c12
InChIInChI=1S/C28H25N7O4/c1-38-15-23-32-16-33-35(23)27-25-24(22(39-2)13-31-27)20(12-30-25)26(36)28(37)34-11-9-18-17(14-34)6-5-7-19(18)21-8-3-4-10-29-21/h3-8,10,12-13,16,30H,9,11,14-15H2,1-2H3
InChIKeySBUIFDSBISGRFD-UHFFFAOYSA-N
MW523.55 g/mol
LogP3.13
Rot. Bonds7

About 1-[4-methoxy-7-[5-(methoxymethyl)-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-[5-(methoxymethyl)-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 44555724) has the molecular formula C28H25N7O4 and a molecular weight of 523.55 g/mol. Its IUPAC name is 1-[4-methoxy-7-[5-(methoxymethyl)-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-[5-(methoxymethyl)-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 CID44555724
Molecular FormulaC28H25N7O4
Molecular Weight523.55 g/mol
Exact Mass523.20
IUPAC Name1-[4-methoxy-7-[5-(methoxymethyl)-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
SMILESCOCc1ncnn1-c1ncc(OC)c2c(C(=O)C(=O)N3CCc4c(cccc4-c4ccccn4)C3)c[nH]c12
InChIInChI=1S/C28H25N7O4/c1-38-15-23-32-16-33-35(23)27-25-24(22(39-2)13-31-27)20(12-30-25)26(36)28(37)34-11-9-18-17(14-34)6-5-7-19(18)21-8-3-4-10-29-21/h3-8,10,12-13,16,30H,9,11,14-15H2,1-2H3
InChIKeySBUIFDSBISGRFD-UHFFFAOYSA-N
XLogP3.13
TPSA128.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.55
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[4-methoxy-7-[5-(methoxymethyl)-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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-7-[5-(methoxymethyl)-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-[5-(methoxymethyl)-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 44555724) is 1-[4-methoxy-7-[5-(methoxymethyl)-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-[5-(methoxymethyl)-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-[5-(methoxymethyl)-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 COCc1ncnn1-c1ncc(OC)c2c(C(=O)C(=O)N3CCc4c(cccc4-c4ccccn4)C3)c[nH]c12.
What is the InChIKey of 1-[4-methoxy-7-[5-(methoxymethyl)-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 SBUIFDSBISGRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O4/c1-38-15-23-32-16-33-35(23)27-25-24(22(39-2)13-31-27)20(12-30-25)26(36)28(37)34-11-9-18-17(14-34)6-5-7-19(18)21-8-3-4-10-29-21/h3-8,10,12-13,16,30H,9,11,14-15H2,1-2H3.
What are the key properties of 1-[4-methoxy-7-[5-(methoxymethyl)-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-[5-(methoxymethyl)-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 523.55 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-7-[5-(methoxymethyl)-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 44555724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).