(3S)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one

C16H17N3O — CID 95813169

IUPAC(3S)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
SMILESO=C1NCCN[C@H]1Cc1cccc(-c2cccnc2)c1
InChIInChI=1S/C16H17N3O/c20-16-15(18-7-8-19-16)10-12-3-1-4-13(9-12)14-5-2-6-17-11-14/h1-6,9,11,15,18H,7-8,10H2,(H,19,20)/t15-/m0/s1
InChIKeyZVEIKMBUDRKKIW-HNNXBMFYSA-N
MW267.33 g/mol
LogP1.38
Rot. Bonds3

About (3S)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one

(3S)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one (PubChem CID 95813169) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is (3S)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
PubChem CID95813169
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name(3S)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
SMILESO=C1NCCN[C@H]1Cc1cccc(-c2cccnc2)c1
InChIInChI=1S/C16H17N3O/c20-16-15(18-7-8-19-16)10-12-3-1-4-13(9-12)14-5-2-6-17-11-14/h1-6,9,11,15,18H,7-8,10H2,(H,19,20)/t15-/m0/s1
InChIKeyZVEIKMBUDRKKIW-HNNXBMFYSA-N
XLogP1.38
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The IUPAC name of (3S)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one (CID 95813169) is (3S)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (3S)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The canonical SMILES for (3S)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one is O=C1NCCN[C@H]1Cc1cccc(-c2cccnc2)c1.
What is the InChIKey of (3S)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The InChIKey is ZVEIKMBUDRKKIW-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H17N3O/c20-16-15(18-7-8-19-16)10-12-3-1-4-13(9-12)14-5-2-6-17-11-14/h1-6,9,11,15,18H,7-8,10H2,(H,19,20)/t15-/m0/s1.
What are the key properties of (3S)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one?
(3S)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one has a molecular weight of 267.33 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 95813169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).