1-acetyl-8-hydroxy-3-pyridin-3-yl-5,6,7,8-tetrahydroindolizine-2-carbonitrile

C16H15N3O2 — CID 22012007

IUPAC1-acetyl-8-hydroxy-3-pyridin-3-yl-5,6,7,8-tetrahydroindolizine-2-carbonitrile
SMILESCC(=O)c1c(C#N)c(-c2cccnc2)n2c1C(O)CCC2
InChIInChI=1S/C16H15N3O2/c1-10(20)14-12(8-17)15(11-4-2-6-18-9-11)19-7-3-5-13(21)16(14)19/h2,4,6,9,13,21H,3,5,7H2,1H3
InChIKeyBPYYJFSAZDQNMB-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.45
Rot. Bonds2

About 1-acetyl-8-hydroxy-3-pyridin-3-yl-5,6,7,8-tetrahydroindolizine-2-carbonitrile

1-acetyl-8-hydroxy-3-pyridin-3-yl-5,6,7,8-tetrahydroindolizine-2-carbonitrile (PubChem CID 22012007) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-acetyl-8-hydroxy-3-pyridin-3-yl-5,6,7,8-tetrahydroindolizine-2-carbonitrile.

Molecular Properties

Compound Name1-acetyl-8-hydroxy-3-pyridin-3-yl-5,6,7,8-tetrahydroindolizine-2-carbonitrile
PubChem CID22012007
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name1-acetyl-8-hydroxy-3-pyridin-3-yl-5,6,7,8-tetrahydroindolizine-2-carbonitrile
SMILESCC(=O)c1c(C#N)c(-c2cccnc2)n2c1C(O)CCC2
InChIInChI=1S/C16H15N3O2/c1-10(20)14-12(8-17)15(11-4-2-6-18-9-11)19-7-3-5-13(21)16(14)19/h2,4,6,9,13,21H,3,5,7H2,1H3
InChIKeyBPYYJFSAZDQNMB-UHFFFAOYSA-N
XLogP2.45
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-8-hydroxy-3-pyridin-3-yl-5,6,7,8-tetrahydroindolizine-2-carbonitrile?
The IUPAC name of 1-acetyl-8-hydroxy-3-pyridin-3-yl-5,6,7,8-tetrahydroindolizine-2-carbonitrile (CID 22012007) is 1-acetyl-8-hydroxy-3-pyridin-3-yl-5,6,7,8-tetrahydroindolizine-2-carbonitrile.
What is the SMILES notation for 1-acetyl-8-hydroxy-3-pyridin-3-yl-5,6,7,8-tetrahydroindolizine-2-carbonitrile?
The canonical SMILES for 1-acetyl-8-hydroxy-3-pyridin-3-yl-5,6,7,8-tetrahydroindolizine-2-carbonitrile is CC(=O)c1c(C#N)c(-c2cccnc2)n2c1C(O)CCC2.
What is the InChIKey of 1-acetyl-8-hydroxy-3-pyridin-3-yl-5,6,7,8-tetrahydroindolizine-2-carbonitrile?
The InChIKey is BPYYJFSAZDQNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-10(20)14-12(8-17)15(11-4-2-6-18-9-11)19-7-3-5-13(21)16(14)19/h2,4,6,9,13,21H,3,5,7H2,1H3.
What are the key properties of 1-acetyl-8-hydroxy-3-pyridin-3-yl-5,6,7,8-tetrahydroindolizine-2-carbonitrile?
1-acetyl-8-hydroxy-3-pyridin-3-yl-5,6,7,8-tetrahydroindolizine-2-carbonitrile has a molecular weight of 281.31 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-8-hydroxy-3-pyridin-3-yl-5,6,7,8-tetrahydroindolizine-2-carbonitrile is sourced from PubChem (CID 22012007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).