5-(4-methoxy-4-methylpiperidin-1-yl)-3-[2-(1-methylpiperidin-4-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile

C25H32N4O3 — CID 158080499

IUPAC5-(4-methoxy-4-methylpiperidin-1-yl)-3-[2-(1-methylpiperidin-4-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESCOC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(C(=O)CC4CCN(C)CC4)cc32)CC1
InChIInChI=1S/C25H32N4O3/c1-25(32-3)6-10-29(11-7-25)24-19-14-21(23(31)12-17-4-8-28(2)9-5-17)27-16-18(19)13-22(30)20(24)15-26/h14,16-17H,4-13H2,1-3H3
InChIKeyPZQLSLBEOHILPW-UHFFFAOYSA-N
MW436.56 g/mol
LogP2.86
Rot. Bonds5

About 5-(4-methoxy-4-methylpiperidin-1-yl)-3-[2-(1-methylpiperidin-4-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile

5-(4-methoxy-4-methylpiperidin-1-yl)-3-[2-(1-methylpiperidin-4-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile (PubChem CID 158080499) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 5-(4-methoxy-4-methylpiperidin-1-yl)-3-[2-(1-methylpiperidin-4-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name5-(4-methoxy-4-methylpiperidin-1-yl)-3-[2-(1-methylpiperidin-4-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile
PubChem CID158080499
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name5-(4-methoxy-4-methylpiperidin-1-yl)-3-[2-(1-methylpiperidin-4-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESCOC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(C(=O)CC4CCN(C)CC4)cc32)CC1
InChIInChI=1S/C25H32N4O3/c1-25(32-3)6-10-29(11-7-25)24-19-14-21(23(31)12-17-4-8-28(2)9-5-17)27-16-18(19)13-22(30)20(24)15-26/h14,16-17H,4-13H2,1-3H3
InChIKeyPZQLSLBEOHILPW-UHFFFAOYSA-N
XLogP2.86
TPSA86.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxy-4-methylpiperidin-1-yl)-3-[2-(1-methylpiperidin-4-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile?
The IUPAC name of 5-(4-methoxy-4-methylpiperidin-1-yl)-3-[2-(1-methylpiperidin-4-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile (CID 158080499) is 5-(4-methoxy-4-methylpiperidin-1-yl)-3-[2-(1-methylpiperidin-4-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 5-(4-methoxy-4-methylpiperidin-1-yl)-3-[2-(1-methylpiperidin-4-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile?
The canonical SMILES for 5-(4-methoxy-4-methylpiperidin-1-yl)-3-[2-(1-methylpiperidin-4-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile is COC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(C(=O)CC4CCN(C)CC4)cc32)CC1.
What is the InChIKey of 5-(4-methoxy-4-methylpiperidin-1-yl)-3-[2-(1-methylpiperidin-4-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile?
The InChIKey is PZQLSLBEOHILPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-25(32-3)6-10-29(11-7-25)24-19-14-21(23(31)12-17-4-8-28(2)9-5-17)27-16-18(19)13-22(30)20(24)15-26/h14,16-17H,4-13H2,1-3H3.
What are the key properties of 5-(4-methoxy-4-methylpiperidin-1-yl)-3-[2-(1-methylpiperidin-4-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile?
5-(4-methoxy-4-methylpiperidin-1-yl)-3-[2-(1-methylpiperidin-4-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile has a molecular weight of 436.56 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxy-4-methylpiperidin-1-yl)-3-[2-(1-methylpiperidin-4-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 158080499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).