2-(4-hydroxypiperidin-1-yl)-5-(methylamino)cyclohepta-1,3,6-triene-1-carbonitrile

C14H19N3O — CID 142846579

IUPAC2-(4-hydroxypiperidin-1-yl)-5-(methylamino)cyclohepta-1,3,6-triene-1-carbonitrile
SMILESCNC1C=CC(C#N)=C(N2CCC(O)CC2)C=C1
InChIInChI=1S/C14H19N3O/c1-16-12-3-2-11(10-15)14(5-4-12)17-8-6-13(18)7-9-17/h2-5,12-13,16,18H,6-9H2,1H3
InChIKeyMQHBAQOQWQVGFO-UHFFFAOYSA-N
MW245.33 g/mol
LogP0.93
Rot. Bonds2

About 2-(4-hydroxypiperidin-1-yl)-5-(methylamino)cyclohepta-1,3,6-triene-1-carbonitrile

2-(4-hydroxypiperidin-1-yl)-5-(methylamino)cyclohepta-1,3,6-triene-1-carbonitrile (PubChem CID 142846579) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 2-(4-hydroxypiperidin-1-yl)-5-(methylamino)cyclohepta-1,3,6-triene-1-carbonitrile.

Molecular Properties

Compound Name2-(4-hydroxypiperidin-1-yl)-5-(methylamino)cyclohepta-1,3,6-triene-1-carbonitrile
PubChem CID142846579
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name2-(4-hydroxypiperidin-1-yl)-5-(methylamino)cyclohepta-1,3,6-triene-1-carbonitrile
SMILESCNC1C=CC(C#N)=C(N2CCC(O)CC2)C=C1
InChIInChI=1S/C14H19N3O/c1-16-12-3-2-11(10-15)14(5-4-12)17-8-6-13(18)7-9-17/h2-5,12-13,16,18H,6-9H2,1H3
InChIKeyMQHBAQOQWQVGFO-UHFFFAOYSA-N
XLogP0.93
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-Aminohepta-2,4-dien-4-yl)piperidin-4-ol
CID 123300699
4-Amino-7-(4-hydroxypiperidin-1-yl)cyclohepta-1,4,6-triene-1-carbonitrile
CID 142114224
1-[(3Z,5Z)-4-methyl-3-(methylamino)hepta-3,5-dien-2-yl]piperidin-4-ol
CID 142300542
Ethane;1-[2-(methylamino)cyclohexa-1,3-dien-1-yl]piperidin-4-ol
CID 143800922
1-[(3Z)-3-[(propan-2-ylamino)methyl]penta-1,3-dien-2-yl]piperidin-4-ol
CID 144862322
1-[2-(Methylamino)cyclohexa-1,3-dien-1-yl]piperidin-4-ol
CID 143800923

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxypiperidin-1-yl)-5-(methylamino)cyclohepta-1,3,6-triene-1-carbonitrile?
The IUPAC name of 2-(4-hydroxypiperidin-1-yl)-5-(methylamino)cyclohepta-1,3,6-triene-1-carbonitrile (CID 142846579) is 2-(4-hydroxypiperidin-1-yl)-5-(methylamino)cyclohepta-1,3,6-triene-1-carbonitrile.
What is the SMILES notation for 2-(4-hydroxypiperidin-1-yl)-5-(methylamino)cyclohepta-1,3,6-triene-1-carbonitrile?
The canonical SMILES for 2-(4-hydroxypiperidin-1-yl)-5-(methylamino)cyclohepta-1,3,6-triene-1-carbonitrile is CNC1C=CC(C#N)=C(N2CCC(O)CC2)C=C1.
What is the InChIKey of 2-(4-hydroxypiperidin-1-yl)-5-(methylamino)cyclohepta-1,3,6-triene-1-carbonitrile?
The InChIKey is MQHBAQOQWQVGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-16-12-3-2-11(10-15)14(5-4-12)17-8-6-13(18)7-9-17/h2-5,12-13,16,18H,6-9H2,1H3.
What are the key properties of 2-(4-hydroxypiperidin-1-yl)-5-(methylamino)cyclohepta-1,3,6-triene-1-carbonitrile?
2-(4-hydroxypiperidin-1-yl)-5-(methylamino)cyclohepta-1,3,6-triene-1-carbonitrile has a molecular weight of 245.33 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxypiperidin-1-yl)-5-(methylamino)cyclohepta-1,3,6-triene-1-carbonitrile is sourced from PubChem (CID 142846579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).