1-[(3S)-3-[6-(3-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-3-phenylpropan-1-one

C26H28N2O2 — CID 95809371

IUPAC1-[(3S)-3-[6-(3-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-3-phenylpropan-1-one
SMILESCOc1cccc(-c2cccc([C@H]3CCCN(C(=O)CCc4ccccc4)C3)n2)c1
InChIInChI=1S/C26H28N2O2/c1-30-23-12-5-10-21(18-23)24-13-6-14-25(27-24)22-11-7-17-28(19-22)26(29)16-15-20-8-3-2-4-9-20/h2-6,8-10,12-14,18,22H,7,11,15-17,19H2,1H3/t22-/m0/s1
InChIKeyRFEXLKHBXRCGDS-QFIPXVFZSA-N
MW400.52 g/mol
LogP5.10
Rot. Bonds6

About 1-[(3S)-3-[6-(3-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-3-phenylpropan-1-one

1-[(3S)-3-[6-(3-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-3-phenylpropan-1-one (PubChem CID 95809371) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-[(3S)-3-[6-(3-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[6-(3-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-3-phenylpropan-1-one
PubChem CID95809371
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name1-[(3S)-3-[6-(3-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-3-phenylpropan-1-one
SMILESCOc1cccc(-c2cccc([C@H]3CCCN(C(=O)CCc4ccccc4)C3)n2)c1
InChIInChI=1S/C26H28N2O2/c1-30-23-12-5-10-21(18-23)24-13-6-14-25(27-24)22-11-7-17-28(19-22)26(29)16-15-20-8-3-2-4-9-20/h2-6,8-10,12-14,18,22H,7,11,15-17,19H2,1H3/t22-/m0/s1
InChIKeyRFEXLKHBXRCGDS-QFIPXVFZSA-N
XLogP5.10
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-3-[6-(3-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 95809691
1-[(3R)-3-[6-(3-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 95810071
4-[6-[(3R)-1-[3-(4-methoxyphenyl)propanoyl]piperidin-3-yl]-2-pyridinyl]benzamide
CID 95809696
1-[(3S)-3-[6-(4-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-2-phenylethanone
CID 95809337
cyclobutyl-[(3R)-3-[6-(3-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]methanone
CID 95809673
[3-[6-(3-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 110249997
2-hydroxy-1-[(3R)-3-[6-(3-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 95819992
1-[(3R)-3-[6-(3-chlorophenyl)pyrazin-2-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 95819705
1-[3-[6-(3-chlorophenyl)pyrazin-2-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 110255306
[(3S)-3-[6-(3-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 95809539
2-(3-methoxyphenyl)-6-(1-methylpiperidin-3-yl)pyridine
CID 110249259
1-[(3R)-3-[6-(3-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-2-pyridin-4-ylethanone
CID 95819824

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[6-(3-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[(3S)-3-[6-(3-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-3-phenylpropan-1-one (CID 95809371) is 1-[(3S)-3-[6-(3-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[(3S)-3-[6-(3-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[(3S)-3-[6-(3-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-3-phenylpropan-1-one is COc1cccc(-c2cccc([C@H]3CCCN(C(=O)CCc4ccccc4)C3)n2)c1.
What is the InChIKey of 1-[(3S)-3-[6-(3-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is RFEXLKHBXRCGDS-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-30-23-12-5-10-21(18-23)24-13-6-14-25(27-24)22-11-7-17-28(19-22)26(29)16-15-20-8-3-2-4-9-20/h2-6,8-10,12-14,18,22H,7,11,15-17,19H2,1H3/t22-/m0/s1.
What are the key properties of 1-[(3S)-3-[6-(3-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-3-phenylpropan-1-one?
1-[(3S)-3-[6-(3-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 400.52 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[6-(3-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 95809371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).