2-[3-[8-(piperidin-4-ylamino)-2,3-dihydroisoquinolin-6-yl]cyclohexa-2,4-dien-1-yl]oxyacetonitrile

C22H26N4O — CID 70904096

IUPAC2-[3-[8-(piperidin-4-ylamino)-2,3-dihydroisoquinolin-6-yl]cyclohexa-2,4-dien-1-yl]oxyacetonitrile
SMILESN#CCOC1C=C(c2cc(NC3CCNCC3)c3c(c2)=CCNC=3)C=CC1
InChIInChI=1S/C22H26N4O/c23-7-11-27-20-3-1-2-16(13-20)18-12-17-4-8-25-15-21(17)22(14-18)26-19-5-9-24-10-6-19/h1-2,4,12-15,19-20,24-26H,3,5-6,8-11H2
InChIKeyWDXSFKVIDJLUJM-UHFFFAOYSA-N
MW362.48 g/mol
LogP1.22
Rot. Bonds5

About 2-[3-[8-(piperidin-4-ylamino)-2,3-dihydroisoquinolin-6-yl]cyclohexa-2,4-dien-1-yl]oxyacetonitrile

2-[3-[8-(piperidin-4-ylamino)-2,3-dihydroisoquinolin-6-yl]cyclohexa-2,4-dien-1-yl]oxyacetonitrile (PubChem CID 70904096) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is 2-[3-[8-(piperidin-4-ylamino)-2,3-dihydroisoquinolin-6-yl]cyclohexa-2,4-dien-1-yl]oxyacetonitrile.

Molecular Properties

Compound Name2-[3-[8-(piperidin-4-ylamino)-2,3-dihydroisoquinolin-6-yl]cyclohexa-2,4-dien-1-yl]oxyacetonitrile
PubChem CID70904096
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name2-[3-[8-(piperidin-4-ylamino)-2,3-dihydroisoquinolin-6-yl]cyclohexa-2,4-dien-1-yl]oxyacetonitrile
SMILESN#CCOC1C=C(c2cc(NC3CCNCC3)c3c(c2)=CCNC=3)C=CC1
InChIInChI=1S/C22H26N4O/c23-7-11-27-20-3-1-2-16(13-20)18-12-17-4-8-25-15-21(17)22(14-18)26-19-5-9-24-10-6-19/h1-2,4,12-15,19-20,24-26H,3,5-6,8-11H2
InChIKeyWDXSFKVIDJLUJM-UHFFFAOYSA-N
XLogP1.22
TPSA69.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[8-(piperidin-4-ylamino)-2,3-dihydroisoquinolin-6-yl]cyclohexa-2,4-dien-1-yl]oxyacetonitrile?
The IUPAC name of 2-[3-[8-(piperidin-4-ylamino)-2,3-dihydroisoquinolin-6-yl]cyclohexa-2,4-dien-1-yl]oxyacetonitrile (CID 70904096) is 2-[3-[8-(piperidin-4-ylamino)-2,3-dihydroisoquinolin-6-yl]cyclohexa-2,4-dien-1-yl]oxyacetonitrile.
What is the SMILES notation for 2-[3-[8-(piperidin-4-ylamino)-2,3-dihydroisoquinolin-6-yl]cyclohexa-2,4-dien-1-yl]oxyacetonitrile?
The canonical SMILES for 2-[3-[8-(piperidin-4-ylamino)-2,3-dihydroisoquinolin-6-yl]cyclohexa-2,4-dien-1-yl]oxyacetonitrile is N#CCOC1C=C(c2cc(NC3CCNCC3)c3c(c2)=CCNC=3)C=CC1.
What is the InChIKey of 2-[3-[8-(piperidin-4-ylamino)-2,3-dihydroisoquinolin-6-yl]cyclohexa-2,4-dien-1-yl]oxyacetonitrile?
The InChIKey is WDXSFKVIDJLUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O/c23-7-11-27-20-3-1-2-16(13-20)18-12-17-4-8-25-15-21(17)22(14-18)26-19-5-9-24-10-6-19/h1-2,4,12-15,19-20,24-26H,3,5-6,8-11H2.
What are the key properties of 2-[3-[8-(piperidin-4-ylamino)-2,3-dihydroisoquinolin-6-yl]cyclohexa-2,4-dien-1-yl]oxyacetonitrile?
2-[3-[8-(piperidin-4-ylamino)-2,3-dihydroisoquinolin-6-yl]cyclohexa-2,4-dien-1-yl]oxyacetonitrile has a molecular weight of 362.48 g/mol, XLogP of 1.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[8-(piperidin-4-ylamino)-2,3-dihydroisoquinolin-6-yl]cyclohexa-2,4-dien-1-yl]oxyacetonitrile is sourced from PubChem (CID 70904096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).