1-[7-[3-(hydroxymethyl)pyrazol-1-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 44555726

IUPAC1-[7-[3-(hydroxymethyl)pyrazol-1-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(-n2ccc(CO)n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(cccc4-c4ccccn4)C3)c12
InChIInChI=1S/C28H24N6O4/c1-38-23-14-31-27(34-12-8-18(16-35)32-34)25-24(23)21(13-30-25)26(36)28(37)33-11-9-19-17(15-33)5-4-6-20(19)22-7-2-3-10-29-22/h2-8,10,12-14,30,35H,9,11,15-16H2,1H3
InChIKeyXBKQPKOPBFNCPZ-UHFFFAOYSA-N
MW508.54 g/mol
LogP3.08
Rot. Bonds6

About 1-[7-[3-(hydroxymethyl)pyrazol-1-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-[3-(hydroxymethyl)pyrazol-1-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 44555726) has the molecular formula C28H24N6O4 and a molecular weight of 508.54 g/mol. Its IUPAC name is 1-[7-[3-(hydroxymethyl)pyrazol-1-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-[3-(hydroxymethyl)pyrazol-1-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 CID44555726
Molecular FormulaC28H24N6O4
Molecular Weight508.54 g/mol
Exact Mass508.19
IUPAC Name1-[7-[3-(hydroxymethyl)pyrazol-1-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(-n2ccc(CO)n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(cccc4-c4ccccn4)C3)c12
InChIInChI=1S/C28H24N6O4/c1-38-23-14-31-27(34-12-8-18(16-35)32-34)25-24(23)21(13-30-25)26(36)28(37)33-11-9-19-17(15-33)5-4-6-20(19)22-7-2-3-10-29-22/h2-8,10,12-14,30,35H,9,11,15-16H2,1H3
InChIKeyXBKQPKOPBFNCPZ-UHFFFAOYSA-N
XLogP3.08
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.54
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[7-[3-(hydroxymethyl)pyrazol-1-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-[3-(hydroxymethyl)pyrazol-1-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-[3-(hydroxymethyl)pyrazol-1-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 44555726) is 1-[7-[3-(hydroxymethyl)pyrazol-1-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-[3-(hydroxymethyl)pyrazol-1-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-[3-(hydroxymethyl)pyrazol-1-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(-n2ccc(CO)n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(cccc4-c4ccccn4)C3)c12.
What is the InChIKey of 1-[7-[3-(hydroxymethyl)pyrazol-1-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 XBKQPKOPBFNCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O4/c1-38-23-14-31-27(34-12-8-18(16-35)32-34)25-24(23)21(13-30-25)26(36)28(37)33-11-9-19-17(15-33)5-4-6-20(19)22-7-2-3-10-29-22/h2-8,10,12-14,30,35H,9,11,15-16H2,1H3.
What are the key properties of 1-[7-[3-(hydroxymethyl)pyrazol-1-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-[3-(hydroxymethyl)pyrazol-1-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 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[3-(hydroxymethyl)pyrazol-1-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 44555726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).