1-(piperidin-4-ylmethoxy)isoquinoline-7-carbonitrile

C16H17N3O — CID 82569764

IUPAC1-(piperidin-4-ylmethoxy)isoquinoline-7-carbonitrile
SMILESN#Cc1ccc2ccnc(OCC3CCNCC3)c2c1
InChIInChI=1S/C16H17N3O/c17-10-13-1-2-14-5-8-19-16(15(14)9-13)20-11-12-3-6-18-7-4-12/h1-2,5,8-9,12,18H,3-4,6-7,11H2
InChIKeyQCMBKRDXJWNQAX-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.48
Rot. Bonds3

About 1-(piperidin-4-ylmethoxy)isoquinoline-7-carbonitrile

1-(piperidin-4-ylmethoxy)isoquinoline-7-carbonitrile (PubChem CID 82569764) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-(piperidin-4-ylmethoxy)isoquinoline-7-carbonitrile.

Molecular Properties

Compound Name1-(piperidin-4-ylmethoxy)isoquinoline-7-carbonitrile
PubChem CID82569764
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name1-(piperidin-4-ylmethoxy)isoquinoline-7-carbonitrile
SMILESN#Cc1ccc2ccnc(OCC3CCNCC3)c2c1
InChIInChI=1S/C16H17N3O/c17-10-13-1-2-14-5-8-19-16(15(14)9-13)20-11-12-3-6-18-7-4-12/h1-2,5,8-9,12,18H,3-4,6-7,11H2
InChIKeyQCMBKRDXJWNQAX-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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Frequently Asked Questions

What is the IUPAC name of 1-(piperidin-4-ylmethoxy)isoquinoline-7-carbonitrile?
The IUPAC name of 1-(piperidin-4-ylmethoxy)isoquinoline-7-carbonitrile (CID 82569764) is 1-(piperidin-4-ylmethoxy)isoquinoline-7-carbonitrile.
What is the SMILES notation for 1-(piperidin-4-ylmethoxy)isoquinoline-7-carbonitrile?
The canonical SMILES for 1-(piperidin-4-ylmethoxy)isoquinoline-7-carbonitrile is N#Cc1ccc2ccnc(OCC3CCNCC3)c2c1.
What is the InChIKey of 1-(piperidin-4-ylmethoxy)isoquinoline-7-carbonitrile?
The InChIKey is QCMBKRDXJWNQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c17-10-13-1-2-14-5-8-19-16(15(14)9-13)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-7-carbonitrile?
1-(piperidin-4-ylmethoxy)isoquinoline-7-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-7-carbonitrile is sourced from PubChem (CID 82569764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).