2-[3-hydroxy-2-(pyridin-3-ylmethylamino)propyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile

C26H24N4O3 — CID 11995521

IUPAC2-[3-hydroxy-2-(pyridin-3-ylmethylamino)propyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile
SMILESCOc1ccc2c(=O)n(CC(CO)NCc3cccnc3)c(C#N)c(-c3ccccc3)c2c1
InChIInChI=1S/C26H24N4O3/c1-33-21-9-10-22-23(12-21)25(19-7-3-2-4-8-19)24(13-27)30(26(22)32)16-20(17-31)29-15-18-6-5-11-28-14-18/h2-12,14,20,29,31H,15-17H2,1H3
InChIKeyQVXQKRAROJSQBS-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.09
Rot. Bonds8

About 2-[3-hydroxy-2-(pyridin-3-ylmethylamino)propyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile

2-[3-hydroxy-2-(pyridin-3-ylmethylamino)propyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile (PubChem CID 11995521) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-[3-hydroxy-2-(pyridin-3-ylmethylamino)propyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[3-hydroxy-2-(pyridin-3-ylmethylamino)propyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile
PubChem CID11995521
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name2-[3-hydroxy-2-(pyridin-3-ylmethylamino)propyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile
SMILESCOc1ccc2c(=O)n(CC(CO)NCc3cccnc3)c(C#N)c(-c3ccccc3)c2c1
InChIInChI=1S/C26H24N4O3/c1-33-21-9-10-22-23(12-21)25(19-7-3-2-4-8-19)24(13-27)30(26(22)32)16-20(17-31)29-15-18-6-5-11-28-14-18/h2-12,14,20,29,31H,15-17H2,1H3
InChIKeyQVXQKRAROJSQBS-UHFFFAOYSA-N
XLogP3.09
TPSA100.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-2-(pyridin-3-ylmethylamino)propyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile?
The IUPAC name of 2-[3-hydroxy-2-(pyridin-3-ylmethylamino)propyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile (CID 11995521) is 2-[3-hydroxy-2-(pyridin-3-ylmethylamino)propyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile.
What is the SMILES notation for 2-[3-hydroxy-2-(pyridin-3-ylmethylamino)propyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile?
The canonical SMILES for 2-[3-hydroxy-2-(pyridin-3-ylmethylamino)propyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile is COc1ccc2c(=O)n(CC(CO)NCc3cccnc3)c(C#N)c(-c3ccccc3)c2c1.
What is the InChIKey of 2-[3-hydroxy-2-(pyridin-3-ylmethylamino)propyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile?
The InChIKey is QVXQKRAROJSQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3/c1-33-21-9-10-22-23(12-21)25(19-7-3-2-4-8-19)24(13-27)30(26(22)32)16-20(17-31)29-15-18-6-5-11-28-14-18/h2-12,14,20,29,31H,15-17H2,1H3.
What are the key properties of 2-[3-hydroxy-2-(pyridin-3-ylmethylamino)propyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile?
2-[3-hydroxy-2-(pyridin-3-ylmethylamino)propyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile has a molecular weight of 440.50 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-2-(pyridin-3-ylmethylamino)propyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile is sourced from PubChem (CID 11995521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).