1-(piperidin-4-ylmethoxy)isoquinoline-6-carbonitrile

C16H17N3O — CID 82569767

IUPAC1-(piperidin-4-ylmethoxy)isoquinoline-6-carbonitrile
SMILESN#Cc1ccc2c(OCC3CCNCC3)nccc2c1
InChIInChI=1S/C16H17N3O/c17-10-13-1-2-15-14(9-13)5-8-19-16(15)20-11-12-3-6-18-7-4-12/h1-2,5,8-9,12,18H,3-4,6-7,11H2
InChIKeyVHWOWCPVSVIHDR-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.48
Rot. Bonds3

About 1-(piperidin-4-ylmethoxy)isoquinoline-6-carbonitrile

1-(piperidin-4-ylmethoxy)isoquinoline-6-carbonitrile (PubChem CID 82569767) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-(piperidin-4-ylmethoxy)isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name1-(piperidin-4-ylmethoxy)isoquinoline-6-carbonitrile
PubChem CID82569767
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name1-(piperidin-4-ylmethoxy)isoquinoline-6-carbonitrile
SMILESN#Cc1ccc2c(OCC3CCNCC3)nccc2c1
InChIInChI=1S/C16H17N3O/c17-10-13-1-2-15-14(9-13)5-8-19-16(15)20-11-12-3-6-18-7-4-12/h1-2,5,8-9,12,18H,3-4,6-7,11H2
InChIKeyVHWOWCPVSVIHDR-UHFFFAOYSA-N
XLogP2.48
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(piperidin-4-ylmethoxy)isoquinoline-7-carbonitrile
CID 82569764
1-(piperidin-4-ylmethoxy)isoquinoline-5-carbonitrile
CID 82569770
3-(piperidin-4-ylmethoxy)pyrazine-2-carbonitrile
CID 62685373
3-chloro-2-(piperidin-4-ylmethoxy)pyridine-4-carbonitrile
CID 107061650
4-(piperidin-4-ylmethoxy)benzonitrile
CID 10560682
1-propan-2-yloxyisoquinoline-6-carbonitrile
CID 154519195
5-(pyrrolidin-3-ylmethoxy)-[1,3]dioxolo[4,5-g]isoquinoline
CID 106542072
2-(piperidin-4-ylmethoxy)pyridin-3-ol
CID 71646429
2-(2-piperidin-4-ylethoxy)pyridine-4-carbonitrile;hydrochloride
CID 71643682
6-methoxy-1-(2-pyrrolidin-3-ylethoxy)isoquinoline
CID 106542215
3-chloro-2-(piperidin-4-ylmethoxy)pyridine;hydrochloride
CID 162422899
2-methyl-6-(piperidin-4-ylmethoxy)pyridine-4-carbonitrile;hydrochloride
CID 158177882

Frequently Asked Questions

What is the IUPAC name of 1-(piperidin-4-ylmethoxy)isoquinoline-6-carbonitrile?
The IUPAC name of 1-(piperidin-4-ylmethoxy)isoquinoline-6-carbonitrile (CID 82569767) is 1-(piperidin-4-ylmethoxy)isoquinoline-6-carbonitrile.
What is the SMILES notation for 1-(piperidin-4-ylmethoxy)isoquinoline-6-carbonitrile?
The canonical SMILES for 1-(piperidin-4-ylmethoxy)isoquinoline-6-carbonitrile is N#Cc1ccc2c(OCC3CCNCC3)nccc2c1.
What is the InChIKey of 1-(piperidin-4-ylmethoxy)isoquinoline-6-carbonitrile?
The InChIKey is VHWOWCPVSVIHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c17-10-13-1-2-15-14(9-13)5-8-19-16(15)20-11-12-3-6-18-7-4-12/h1-2,5,8-9,12,18H,3-4,6-7,11H2.
What are the key properties of 1-(piperidin-4-ylmethoxy)isoquinoline-6-carbonitrile?
1-(piperidin-4-ylmethoxy)isoquinoline-6-carbonitrile has a molecular weight of 267.33 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(piperidin-4-ylmethoxy)isoquinoline-6-carbonitrile is sourced from PubChem (CID 82569767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).