(3R,4S)-4-phenyl-1-(pyridin-4-ylmethyl)-3-pyrrolidin-1-ylpiperidin-4-ol

C21H27N3O — CID 91653988

IUPAC(3R,4S)-4-phenyl-1-(pyridin-4-ylmethyl)-3-pyrrolidin-1-ylpiperidin-4-ol
SMILESO[C@]1(c2ccccc2)CCN(Cc2ccncc2)C[C@H]1N1CCCC1
InChIInChI=1S/C21H27N3O/c25-21(19-6-2-1-3-7-19)10-15-23(16-18-8-11-22-12-9-18)17-20(21)24-13-4-5-14-24/h1-3,6-9,11-12,20,25H,4-5,10,13-17H2/t20-,21+/m1/s1
InChIKeyKKKZIQFFNYWGID-RTWAWAEBSA-N
MW337.47 g/mol
LogP2.64
Rot. Bonds4

About (3R,4S)-4-phenyl-1-(pyridin-4-ylmethyl)-3-pyrrolidin-1-ylpiperidin-4-ol

(3R,4S)-4-phenyl-1-(pyridin-4-ylmethyl)-3-pyrrolidin-1-ylpiperidin-4-ol (PubChem CID 91653988) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is (3R,4S)-4-phenyl-1-(pyridin-4-ylmethyl)-3-pyrrolidin-1-ylpiperidin-4-ol.

Molecular Properties

Compound Name(3R,4S)-4-phenyl-1-(pyridin-4-ylmethyl)-3-pyrrolidin-1-ylpiperidin-4-ol
PubChem CID91653988
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name(3R,4S)-4-phenyl-1-(pyridin-4-ylmethyl)-3-pyrrolidin-1-ylpiperidin-4-ol
SMILESO[C@]1(c2ccccc2)CCN(Cc2ccncc2)C[C@H]1N1CCCC1
InChIInChI=1S/C21H27N3O/c25-21(19-6-2-1-3-7-19)10-15-23(16-18-8-11-22-12-9-18)17-20(21)24-13-4-5-14-24/h1-3,6-9,11-12,20,25H,4-5,10,13-17H2/t20-,21+/m1/s1
InChIKeyKKKZIQFFNYWGID-RTWAWAEBSA-N
XLogP2.64
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-phenyl-1-(pyridin-4-ylmethyl)-3-pyrrolidin-1-ylpiperidin-4-ol?
The IUPAC name of (3R,4S)-4-phenyl-1-(pyridin-4-ylmethyl)-3-pyrrolidin-1-ylpiperidin-4-ol (CID 91653988) is (3R,4S)-4-phenyl-1-(pyridin-4-ylmethyl)-3-pyrrolidin-1-ylpiperidin-4-ol.
What is the SMILES notation for (3R,4S)-4-phenyl-1-(pyridin-4-ylmethyl)-3-pyrrolidin-1-ylpiperidin-4-ol?
The canonical SMILES for (3R,4S)-4-phenyl-1-(pyridin-4-ylmethyl)-3-pyrrolidin-1-ylpiperidin-4-ol is O[C@]1(c2ccccc2)CCN(Cc2ccncc2)C[C@H]1N1CCCC1.
What is the InChIKey of (3R,4S)-4-phenyl-1-(pyridin-4-ylmethyl)-3-pyrrolidin-1-ylpiperidin-4-ol?
The InChIKey is KKKZIQFFNYWGID-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H27N3O/c25-21(19-6-2-1-3-7-19)10-15-23(16-18-8-11-22-12-9-18)17-20(21)24-13-4-5-14-24/h1-3,6-9,11-12,20,25H,4-5,10,13-17H2/t20-,21+/m1/s1.
What are the key properties of (3R,4S)-4-phenyl-1-(pyridin-4-ylmethyl)-3-pyrrolidin-1-ylpiperidin-4-ol?
(3R,4S)-4-phenyl-1-(pyridin-4-ylmethyl)-3-pyrrolidin-1-ylpiperidin-4-ol has a molecular weight of 337.47 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-phenyl-1-(pyridin-4-ylmethyl)-3-pyrrolidin-1-ylpiperidin-4-ol is sourced from PubChem (CID 91653988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).