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

C28H24N6O4 — CID 44602922

IUPAC1-[7-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-4-methoxy-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(-c2cc(CO)[nH]n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(cccc4-c4ccccn4)C3)c12
InChIInChI=1S/C28H24N6O4/c1-38-23-13-31-25(22-11-17(15-35)32-33-22)26-24(23)20(12-30-26)27(36)28(37)34-10-8-18-16(14-34)5-4-6-19(18)21-7-2-3-9-29-21/h2-7,9,11-13,30,35H,8,10,14-15H2,1H3,(H,32,33)
InChIKeySHMVVPSWWQOBQW-UHFFFAOYSA-N
MW508.54 g/mol
LogP3.28
Rot. Bonds6

About 1-[7-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-4-methoxy-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-[7-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-4-methoxy-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 44602922) has the molecular formula C28H24N6O4 and a molecular weight of 508.54 g/mol. Its IUPAC name is 1-[7-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-4-methoxy-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-[7-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-4-methoxy-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 CID44602922
Molecular FormulaC28H24N6O4
Molecular Weight508.54 g/mol
Exact Mass508.19
IUPAC Name1-[7-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-4-methoxy-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(-c2cc(CO)[nH]n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(cccc4-c4ccccn4)C3)c12
InChIInChI=1S/C28H24N6O4/c1-38-23-13-31-25(22-11-17(15-35)32-33-22)26-24(23)20(12-30-26)27(36)28(37)34-10-8-18-16(14-34)5-4-6-19(18)21-7-2-3-9-29-21/h2-7,9,11-13,30,35H,8,10,14-15H2,1H3,(H,32,33)
InChIKeySHMVVPSWWQOBQW-UHFFFAOYSA-N
XLogP3.28
TPSA137.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.54
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[7-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-4-methoxy-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-[7-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-4-methoxy-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-[7-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-4-methoxy-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 44602922) is 1-[7-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-4-methoxy-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-[7-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-4-methoxy-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-[7-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-4-methoxy-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(-c2cc(CO)[nH]n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(cccc4-c4ccccn4)C3)c12.
What is the InChIKey of 1-[7-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-4-methoxy-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 SHMVVPSWWQOBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O4/c1-38-23-13-31-25(22-11-17(15-35)32-33-22)26-24(23)20(12-30-26)27(36)28(37)34-10-8-18-16(14-34)5-4-6-19(18)21-7-2-3-9-29-21/h2-7,9,11-13,30,35H,8,10,14-15H2,1H3,(H,32,33).
What are the key properties of 1-[7-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-4-methoxy-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-[7-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-4-methoxy-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 508.54 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-4-methoxy-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 44602922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).