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

C20H25N3O2 — CID 165081528

IUPAC5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-3-propan-2-yl-8H-isoquinoline-6-carbonitrile
SMILESCOC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(C(C)C)cc32)CC1
InChIInChI=1S/C20H25N3O2/c1-13(2)17-10-15-14(12-22-17)9-18(24)16(11-21)19(15)23-7-5-20(3,25-4)6-8-23/h10,12-13H,5-9H2,1-4H3
InChIKeyXHRNAIDEKUVISC-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.07
Rot. Bonds3

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

5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-3-propan-2-yl-8H-isoquinoline-6-carbonitrile (PubChem CID 165081528) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-3-propan-2-yl-8H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-3-propan-2-yl-8H-isoquinoline-6-carbonitrile
PubChem CID165081528
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-3-propan-2-yl-8H-isoquinoline-6-carbonitrile
SMILESCOC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(C(C)C)cc32)CC1
InChIInChI=1S/C20H25N3O2/c1-13(2)17-10-15-14(12-22-17)9-18(24)16(11-21)19(15)23-7-5-20(3,25-4)6-8-23/h10,12-13H,5-9H2,1-4H3
InChIKeyXHRNAIDEKUVISC-UHFFFAOYSA-N
XLogP3.07
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.07
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)-7-oxo-3-propan-2-yl-8H-isoquinoline-6-carbonitrile?
The IUPAC name of 5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-3-propan-2-yl-8H-isoquinoline-6-carbonitrile (CID 165081528) is 5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-3-propan-2-yl-8H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-3-propan-2-yl-8H-isoquinoline-6-carbonitrile?
The canonical SMILES for 5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-3-propan-2-yl-8H-isoquinoline-6-carbonitrile is COC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(C(C)C)cc32)CC1.
What is the InChIKey of 5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-3-propan-2-yl-8H-isoquinoline-6-carbonitrile?
The InChIKey is XHRNAIDEKUVISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-13(2)17-10-15-14(12-22-17)9-18(24)16(11-21)19(15)23-7-5-20(3,25-4)6-8-23/h10,12-13H,5-9H2,1-4H3.
What are the key properties of 5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-3-propan-2-yl-8H-isoquinoline-6-carbonitrile?
5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-3-propan-2-yl-8H-isoquinoline-6-carbonitrile has a molecular weight of 339.44 g/mol, XLogP of 3.07, 3 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)-7-oxo-3-propan-2-yl-8H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 165081528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).