(3S,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol

C25H28FN3O — CID 134713518

IUPAC(3S,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol
SMILESO[C@@H]1CN(C2CCN(c3ccccc3F)CC2)C[C@H]1Cc1ccnc2ccccc12
InChIInChI=1S/C25H28FN3O/c26-22-6-2-4-8-24(22)28-13-10-20(11-14-28)29-16-19(25(30)17-29)15-18-9-12-27-23-7-3-1-5-21(18)23/h1-9,12,19-20,25,30H,10-11,13-17H2/t19-,25-/m1/s1
InChIKeyHVPMGPWWRWAHQV-KBMIEXCESA-N
MW405.52 g/mol
LogP3.88
Rot. Bonds4

About (3S,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol

(3S,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol (PubChem CID 134713518) has the molecular formula C25H28FN3O and a molecular weight of 405.52 g/mol. Its IUPAC name is (3S,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol
PubChem CID134713518
Molecular FormulaC25H28FN3O
Molecular Weight405.52 g/mol
Exact Mass405.22
IUPAC Name(3S,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol
SMILESO[C@@H]1CN(C2CCN(c3ccccc3F)CC2)C[C@H]1Cc1ccnc2ccccc12
InChIInChI=1S/C25H28FN3O/c26-22-6-2-4-8-24(22)28-13-10-20(11-14-28)29-16-19(25(30)17-29)15-18-9-12-27-23-7-3-1-5-21(18)23/h1-9,12,19-20,25,30H,10-11,13-17H2/t19-,25-/m1/s1
InChIKeyHVPMGPWWRWAHQV-KBMIEXCESA-N
XLogP3.88
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol with MolForge

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Related Compounds

Cinchonidine
CID 101744
Cinchonine
CID 90454
(5-Ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
CID 101711
Alpha-quinidine
CID 2757
Hydrocinchonine, (+)-
CID 11630759
Dihydrocinchonidine
CID 6914728
(9R)-Cinchonan-9-ol
CID 5702153
(2r,3r,4s)-2-(Hydroxymethyl)-1-(Quinolin-8-Ylmethyl)pyrrolidine-3,4-Diol
CID 24894045
(3R,4S)-7-fluoro-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol
CID 53323657
(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 443155
Cinchonine Hydrochloride
CID 90453
2-[1-Isobutyl-4-(8-quinolinylmethyl)-2-piperazinyl]ethanol
CID 16189802

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol (CID 134713518) is (3S,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol is O[C@@H]1CN(C2CCN(c3ccccc3F)CC2)C[C@H]1Cc1ccnc2ccccc12.
What is the InChIKey of (3S,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol?
The InChIKey is HVPMGPWWRWAHQV-KBMIEXCESA-N. The full InChI is InChI=1S/C25H28FN3O/c26-22-6-2-4-8-24(22)28-13-10-20(11-14-28)29-16-19(25(30)17-29)15-18-9-12-27-23-7-3-1-5-21(18)23/h1-9,12,19-20,25,30H,10-11,13-17H2/t19-,25-/m1/s1.
What are the key properties of (3S,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol?
(3S,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol has a molecular weight of 405.52 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 134713518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).