5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-7-oxo-8H-isoquinoline-6-carbonitrile

C18H21N3O2 — CID 157107737

IUPAC5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESCOC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(C)cc32)CC1
InChIInChI=1S/C18H21N3O2/c1-12-8-14-13(11-20-12)9-16(22)15(10-19)17(14)21-6-4-18(2,23-3)5-7-21/h8,11H,4-7,9H2,1-3H3
InChIKeyAGMMAIVSHHAYQX-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.25
Rot. Bonds2

About 5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-7-oxo-8H-isoquinoline-6-carbonitrile

5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-7-oxo-8H-isoquinoline-6-carbonitrile (PubChem CID 157107737) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-7-oxo-8H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-7-oxo-8H-isoquinoline-6-carbonitrile
PubChem CID157107737
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESCOC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(C)cc32)CC1
InChIInChI=1S/C18H21N3O2/c1-12-8-14-13(11-20-12)9-16(22)15(10-19)17(14)21-6-4-18(2,23-3)5-7-21/h8,11H,4-7,9H2,1-3H3
InChIKeyAGMMAIVSHHAYQX-UHFFFAOYSA-N
XLogP2.25
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-7-oxo-8H-isoquinoline-6-carbonitrile?
The IUPAC name of 5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-7-oxo-8H-isoquinoline-6-carbonitrile (CID 157107737) is 5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-7-oxo-8H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-7-oxo-8H-isoquinoline-6-carbonitrile?
The canonical SMILES for 5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-7-oxo-8H-isoquinoline-6-carbonitrile is COC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(C)cc32)CC1.
What is the InChIKey of 5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-7-oxo-8H-isoquinoline-6-carbonitrile?
The InChIKey is AGMMAIVSHHAYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-12-8-14-13(11-20-12)9-16(22)15(10-19)17(14)21-6-4-18(2,23-3)5-7-21/h8,11H,4-7,9H2,1-3H3.
What are the key properties of 5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-7-oxo-8H-isoquinoline-6-carbonitrile?
5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-7-oxo-8H-isoquinoline-6-carbonitrile has a molecular weight of 311.38 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-7-oxo-8H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 157107737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).