4-amino-7-(4-hydroxypiperidin-1-yl)cyclohepta-1,4,6-triene-1-carbonitrile

C13H17N3O — CID 142114224

IUPAC4-amino-7-(4-hydroxypiperidin-1-yl)cyclohepta-1,4,6-triene-1-carbonitrile
SMILESN#CC1=CCC(N)=CC=C1N1CCC(O)CC1
InChIInChI=1S/C13H17N3O/c14-9-10-1-2-11(15)3-4-13(10)16-7-5-12(17)6-8-16/h1,3-4,12,17H,2,5-8,15H2
InChIKeyFJKDTXHDRRGRML-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.02
Rot. Bonds1

About 4-amino-7-(4-hydroxypiperidin-1-yl)cyclohepta-1,4,6-triene-1-carbonitrile

4-amino-7-(4-hydroxypiperidin-1-yl)cyclohepta-1,4,6-triene-1-carbonitrile (PubChem CID 142114224) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 4-amino-7-(4-hydroxypiperidin-1-yl)cyclohepta-1,4,6-triene-1-carbonitrile.

Molecular Properties

Compound Name4-amino-7-(4-hydroxypiperidin-1-yl)cyclohepta-1,4,6-triene-1-carbonitrile
PubChem CID142114224
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name4-amino-7-(4-hydroxypiperidin-1-yl)cyclohepta-1,4,6-triene-1-carbonitrile
SMILESN#CC1=CCC(N)=CC=C1N1CCC(O)CC1
InChIInChI=1S/C13H17N3O/c14-9-10-1-2-11(15)3-4-13(10)16-7-5-12(17)6-8-16/h1,3-4,12,17H,2,5-8,15H2
InChIKeyFJKDTXHDRRGRML-UHFFFAOYSA-N
XLogP1.02
TPSA73.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2Z)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienyl]piperidin-4-ol
CID 88905165
1-(1-Aminohepta-2,4-dien-4-yl)piperidin-4-ol
CID 123300699
4-(4-Hydroxypiperidin-1-yl)cyclohexa-1,3-diene-1-carbonitrile
CID 123377462
1-[[(1Z,3Z,7E)-8-aminocycloocta-1,3,7-trien-1-yl]methyl]piperidin-4-ol
CID 144251623
2-(4-Hydroxypiperidin-1-yl)-5-(methylamino)cyclohepta-1,3,6-triene-1-carbonitrile
CID 142846579

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-(4-hydroxypiperidin-1-yl)cyclohepta-1,4,6-triene-1-carbonitrile?
The IUPAC name of 4-amino-7-(4-hydroxypiperidin-1-yl)cyclohepta-1,4,6-triene-1-carbonitrile (CID 142114224) is 4-amino-7-(4-hydroxypiperidin-1-yl)cyclohepta-1,4,6-triene-1-carbonitrile.
What is the SMILES notation for 4-amino-7-(4-hydroxypiperidin-1-yl)cyclohepta-1,4,6-triene-1-carbonitrile?
The canonical SMILES for 4-amino-7-(4-hydroxypiperidin-1-yl)cyclohepta-1,4,6-triene-1-carbonitrile is N#CC1=CCC(N)=CC=C1N1CCC(O)CC1.
What is the InChIKey of 4-amino-7-(4-hydroxypiperidin-1-yl)cyclohepta-1,4,6-triene-1-carbonitrile?
The InChIKey is FJKDTXHDRRGRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c14-9-10-1-2-11(15)3-4-13(10)16-7-5-12(17)6-8-16/h1,3-4,12,17H,2,5-8,15H2.
What are the key properties of 4-amino-7-(4-hydroxypiperidin-1-yl)cyclohepta-1,4,6-triene-1-carbonitrile?
4-amino-7-(4-hydroxypiperidin-1-yl)cyclohepta-1,4,6-triene-1-carbonitrile has a molecular weight of 231.30 g/mol, XLogP of 1.02, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-(4-hydroxypiperidin-1-yl)cyclohepta-1,4,6-triene-1-carbonitrile is sourced from PubChem (CID 142114224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).