[(3S,5R)-5-benzoyl-1-(oxolan-2-ylmethyl)-4-phenylpiperidin-3-yl]-phenylmethanone

C30H31NO3 — CID 68880506

IUPAC[(3S,5R)-5-benzoyl-1-(oxolan-2-ylmethyl)-4-phenylpiperidin-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@H]1CN(CC2CCCO2)C[C@@H](C(=O)c2ccccc2)C1c1ccccc1
InChIInChI=1S/C30H31NO3/c32-29(23-13-6-2-7-14-23)26-20-31(19-25-17-10-18-34-25)21-27(28(26)22-11-4-1-5-12-22)30(33)24-15-8-3-9-16-24/h1-9,11-16,25-28H,10,17-21H2/t25?,26-,27+,28?
InChIKeyJINSHRWBKSWBQY-NTVYLZKJSA-N
MW453.58 g/mol
LogP5.26
Rot. Bonds7

About [(3S,5R)-5-benzoyl-1-(oxolan-2-ylmethyl)-4-phenylpiperidin-3-yl]-phenylmethanone

[(3S,5R)-5-benzoyl-1-(oxolan-2-ylmethyl)-4-phenylpiperidin-3-yl]-phenylmethanone (PubChem CID 68880506) has the molecular formula C30H31NO3 and a molecular weight of 453.58 g/mol. Its IUPAC name is [(3S,5R)-5-benzoyl-1-(oxolan-2-ylmethyl)-4-phenylpiperidin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S,5R)-5-benzoyl-1-(oxolan-2-ylmethyl)-4-phenylpiperidin-3-yl]-phenylmethanone
PubChem CID68880506
Molecular FormulaC30H31NO3
Molecular Weight453.58 g/mol
Exact Mass453.23
IUPAC Name[(3S,5R)-5-benzoyl-1-(oxolan-2-ylmethyl)-4-phenylpiperidin-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@H]1CN(CC2CCCO2)C[C@@H](C(=O)c2ccccc2)C1c1ccccc1
InChIInChI=1S/C30H31NO3/c32-29(23-13-6-2-7-14-23)26-20-31(19-25-17-10-18-34-25)21-27(28(26)22-11-4-1-5-12-22)30(33)24-15-8-3-9-16-24/h1-9,11-16,25-28H,10,17-21H2/t25?,26-,27+,28?
InChIKeyJINSHRWBKSWBQY-NTVYLZKJSA-N
XLogP5.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,5S)-5-benzoyl-1-benzyl-4-phenylpiperidin-3-yl]-phenylmethanone
CID 40951113
[(3S,5R)-5-benzoyl-1-hydroxy-4-phenylpiperidin-3-yl]-phenylmethanone
CID 23267945
[(5S)-5-benzoyl-1-[2-(dimethylamino)ethyl]-4-phenylpiperidin-3-yl]-phenylmethanone
CID 90821158
3-oxo-5-(oxolan-2-ylmethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxylic acid
CID 178187612
[(3R,5S)-5-benzoyl-1-(1,3-dihydroxypropan-2-yl)-4-phenylpiperidin-3-yl]-phenylmethanone
CID 68881536
2-(oxolan-2-ylmethyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 82163482
phenyl-(2-phenyloxolan-3-yl)methanone
CID 73097073
ethyl 3-[(3S,5R)-3,5-dibenzoyl-4-phenylpiperidin-1-yl]propanoate
CID 68880450
4-methyl-1-(oxan-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 63721061
[5-benzoyl-1-[(2S)-1-hydroxypropan-2-yl]-4-phenylpiperidin-3-yl]-phenylmethanone
CID 16725782
1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2,2-diphenylethanone
CID 55337903
[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]-[(2R,3R)-3-phenyloxolan-2-yl]methanone
CID 136583873

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-5-benzoyl-1-(oxolan-2-ylmethyl)-4-phenylpiperidin-3-yl]-phenylmethanone?
The IUPAC name of [(3S,5R)-5-benzoyl-1-(oxolan-2-ylmethyl)-4-phenylpiperidin-3-yl]-phenylmethanone (CID 68880506) is [(3S,5R)-5-benzoyl-1-(oxolan-2-ylmethyl)-4-phenylpiperidin-3-yl]-phenylmethanone.
What is the SMILES notation for [(3S,5R)-5-benzoyl-1-(oxolan-2-ylmethyl)-4-phenylpiperidin-3-yl]-phenylmethanone?
The canonical SMILES for [(3S,5R)-5-benzoyl-1-(oxolan-2-ylmethyl)-4-phenylpiperidin-3-yl]-phenylmethanone is O=C(c1ccccc1)[C@H]1CN(CC2CCCO2)C[C@@H](C(=O)c2ccccc2)C1c1ccccc1.
What is the InChIKey of [(3S,5R)-5-benzoyl-1-(oxolan-2-ylmethyl)-4-phenylpiperidin-3-yl]-phenylmethanone?
The InChIKey is JINSHRWBKSWBQY-NTVYLZKJSA-N. The full InChI is InChI=1S/C30H31NO3/c32-29(23-13-6-2-7-14-23)26-20-31(19-25-17-10-18-34-25)21-27(28(26)22-11-4-1-5-12-22)30(33)24-15-8-3-9-16-24/h1-9,11-16,25-28H,10,17-21H2/t25?,26-,27+,28?.
What are the key properties of [(3S,5R)-5-benzoyl-1-(oxolan-2-ylmethyl)-4-phenylpiperidin-3-yl]-phenylmethanone?
[(3S,5R)-5-benzoyl-1-(oxolan-2-ylmethyl)-4-phenylpiperidin-3-yl]-phenylmethanone has a molecular weight of 453.58 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-5-benzoyl-1-(oxolan-2-ylmethyl)-4-phenylpiperidin-3-yl]-phenylmethanone is sourced from PubChem (CID 68880506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).