3-[8-[(1-hydroxypiperidin-4-yl)amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile

C21H24N4O — CID 88905228

IUPAC3-[8-[(1-hydroxypiperidin-4-yl)amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile
SMILESN#CC1=CC(c2cc(NC3CCN(O)CC3)c3c(c2)=CCNC=3)CC=C1
InChIInChI=1S/C21H24N4O/c22-13-15-2-1-3-16(10-15)18-11-17-4-7-23-14-20(17)21(12-18)24-19-5-8-25(26)9-6-19/h1-2,4,10-12,14,16,19,23-24,26H,3,5-9H2
InChIKeyZRAKDQGUJXZMQU-UHFFFAOYSA-N
MW348.45 g/mol
LogP1.57
Rot. Bonds3

About 3-[8-[(1-hydroxypiperidin-4-yl)amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile

3-[8-[(1-hydroxypiperidin-4-yl)amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 88905228) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 3-[8-[(1-hydroxypiperidin-4-yl)amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name3-[8-[(1-hydroxypiperidin-4-yl)amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile
PubChem CID88905228
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name3-[8-[(1-hydroxypiperidin-4-yl)amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile
SMILESN#CC1=CC(c2cc(NC3CCN(O)CC3)c3c(c2)=CCNC=3)CC=C1
InChIInChI=1S/C21H24N4O/c22-13-15-2-1-3-16(10-15)18-11-17-4-7-23-14-20(17)21(12-18)24-19-5-8-25(26)9-6-19/h1-2,4,10-12,14,16,19,23-24,26H,3,5-9H2
InChIKeyZRAKDQGUJXZMQU-UHFFFAOYSA-N
XLogP1.57
TPSA71.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[(1-hydroxypiperidin-4-yl)amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 3-[8-[(1-hydroxypiperidin-4-yl)amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile (CID 88905228) is 3-[8-[(1-hydroxypiperidin-4-yl)amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 3-[8-[(1-hydroxypiperidin-4-yl)amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 3-[8-[(1-hydroxypiperidin-4-yl)amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile is N#CC1=CC(c2cc(NC3CCN(O)CC3)c3c(c2)=CCNC=3)CC=C1.
What is the InChIKey of 3-[8-[(1-hydroxypiperidin-4-yl)amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is ZRAKDQGUJXZMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c22-13-15-2-1-3-16(10-15)18-11-17-4-7-23-14-20(17)21(12-18)24-19-5-8-25(26)9-6-19/h1-2,4,10-12,14,16,19,23-24,26H,3,5-9H2.
What are the key properties of 3-[8-[(1-hydroxypiperidin-4-yl)amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile?
3-[8-[(1-hydroxypiperidin-4-yl)amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 348.45 g/mol, XLogP of 1.57, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[(1-hydroxypiperidin-4-yl)amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 88905228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).