2-hydroxy-5-piperidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile

C20H19N3O — CID 10313748

IUPAC2-hydroxy-5-piperidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile
SMILESN#Cc1cccc2c1C=Cc1ncc(N3CCCCC3)cc1C2O
InChIInChI=1S/C20H19N3O/c21-12-14-5-4-6-17-16(14)7-8-19-18(20(17)24)11-15(13-22-19)23-9-2-1-3-10-23/h4-8,11,13,20,24H,1-3,9-10H2
InChIKeyJWCSZYROKFVMOU-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.51
Rot. Bonds1

About 2-hydroxy-5-piperidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile

2-hydroxy-5-piperidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile (PubChem CID 10313748) has the molecular formula C20H19N3O and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-hydroxy-5-piperidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile.

Molecular Properties

Compound Name2-hydroxy-5-piperidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile
PubChem CID10313748
Molecular FormulaC20H19N3O
Molecular Weight317.39 g/mol
Exact Mass317.15
IUPAC Name2-hydroxy-5-piperidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile
SMILESN#Cc1cccc2c1C=Cc1ncc(N3CCCCC3)cc1C2O
InChIInChI=1S/C20H19N3O/c21-12-14-5-4-6-17-16(14)7-8-19-18(20(17)24)11-15(13-22-19)23-9-2-1-3-10-23/h4-8,11,13,20,24H,1-3,9-10H2
InChIKeyJWCSZYROKFVMOU-UHFFFAOYSA-N
XLogP3.51
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-piperidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile?
The IUPAC name of 2-hydroxy-5-piperidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile (CID 10313748) is 2-hydroxy-5-piperidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile.
What is the SMILES notation for 2-hydroxy-5-piperidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile?
The canonical SMILES for 2-hydroxy-5-piperidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile is N#Cc1cccc2c1C=Cc1ncc(N3CCCCC3)cc1C2O.
What is the InChIKey of 2-hydroxy-5-piperidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile?
The InChIKey is JWCSZYROKFVMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O/c21-12-14-5-4-6-17-16(14)7-8-19-18(20(17)24)11-15(13-22-19)23-9-2-1-3-10-23/h4-8,11,13,20,24H,1-3,9-10H2.
What are the key properties of 2-hydroxy-5-piperidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile?
2-hydroxy-5-piperidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile has a molecular weight of 317.39 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-piperidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile is sourced from PubChem (CID 10313748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).