1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one

C22H28N2O2 — CID 50965612

IUPAC1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCN1CCCC1)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1
InChIInChI=1S/C22H28N2O2/c25-21-16-24(22(26)10-13-23-11-3-4-12-23)14-9-20(21)19-8-7-17-5-1-2-6-18(17)15-19/h1-2,5-8,15,20-21,25H,3-4,9-14,16H2/t20-,21+/m0/s1
InChIKeyRHOAMTGWCHDYKZ-LEWJYISDSA-N
MW352.48 g/mol
LogP3.00
Rot. Bonds4

About 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one

1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one (PubChem CID 50965612) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
PubChem CID50965612
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCN1CCCC1)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1
InChIInChI=1S/C22H28N2O2/c25-21-16-24(22(26)10-13-23-11-3-4-12-23)14-9-20(21)19-8-7-17-5-1-2-6-18(17)15-19/h1-2,5-8,15,20-21,25H,3-4,9-14,16H2/t20-,21+/m0/s1
InChIKeyRHOAMTGWCHDYKZ-LEWJYISDSA-N
XLogP3.00
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one (CID 50965612) is 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one is O=C(CCN1CCCC1)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1.
What is the InChIKey of 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one?
The InChIKey is RHOAMTGWCHDYKZ-LEWJYISDSA-N. The full InChI is InChI=1S/C22H28N2O2/c25-21-16-24(22(26)10-13-23-11-3-4-12-23)14-9-20(21)19-8-7-17-5-1-2-6-18(17)15-19/h1-2,5-8,15,20-21,25H,3-4,9-14,16H2/t20-,21+/m0/s1.
What are the key properties of 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one?
1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one has a molecular weight of 352.48 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 50965612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).