(4R)-4-[4-[(3R)-1-[2-(2-hydroxy-2-methylpropoxy)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one

C25H34N2O5 — CID 148951835

IUPAC(4R)-4-[4-[(3R)-1-[2-(2-hydroxy-2-methylpropoxy)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
SMILESCOc1c(N2CC[C@@H](Oc3ccc([C@H](C)CC(C)=O)cc3)C2)ccnc1OCC(C)(C)O
InChIInChI=1S/C25H34N2O5/c1-17(14-18(2)28)19-6-8-20(9-7-19)32-21-11-13-27(15-21)22-10-12-26-24(23(22)30-5)31-16-25(3,4)29/h6-10,12,17,21,29H,11,13-16H2,1-5H3/t17-,21-/m1/s1
InChIKeyPQCIJDAFWINCMR-DYESRHJHSA-N
MW442.56 g/mol
LogP3.98
Rot. Bonds10

About (4R)-4-[4-[(3R)-1-[2-(2-hydroxy-2-methylpropoxy)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one

(4R)-4-[4-[(3R)-1-[2-(2-hydroxy-2-methylpropoxy)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one (PubChem CID 148951835) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is (4R)-4-[4-[(3R)-1-[2-(2-hydroxy-2-methylpropoxy)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one.

Molecular Properties

Compound Name(4R)-4-[4-[(3R)-1-[2-(2-hydroxy-2-methylpropoxy)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
PubChem CID148951835
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Name(4R)-4-[4-[(3R)-1-[2-(2-hydroxy-2-methylpropoxy)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
SMILESCOc1c(N2CC[C@@H](Oc3ccc([C@H](C)CC(C)=O)cc3)C2)ccnc1OCC(C)(C)O
InChIInChI=1S/C25H34N2O5/c1-17(14-18(2)28)19-6-8-20(9-7-19)32-21-11-13-27(15-21)22-10-12-26-24(23(22)30-5)31-16-25(3,4)29/h6-10,12,17,21,29H,11,13-16H2,1-5H3/t17-,21-/m1/s1
InChIKeyPQCIJDAFWINCMR-DYESRHJHSA-N
XLogP3.98
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4R)-4-[4-[(3R)-1-[3-methoxy-2-[methyl(propyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 160914417
(4R)-4-[4-[(3R)-1-[3-chloro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 157461994
(4R)-4-[4-[(3R)-1-[3-fluoro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 158351597
(4R)-4-[4-[1-[2-fluoro-4-(2-methoxyethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 153169982
(4R)-4-[4-[(3R)-1-[3-chloro-2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 158505412
(3S)-3-[4-[(3R)-1-(2-chloro-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanamide
CID 140648525
(4R)-4-[4-[(3R)-1-(5-ethoxypyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 158443898
(4R)-4-[4-[1-(6-methylsulfanyl-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 161006415
(4R)-4-[4-[(3R)-1-(3,5-difluoro-6-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 159714756
(4R)-4-[4-[(3R)-1-[2-[ethyl(propan-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 158709776
(4R)-4-[4-[1-(5-methyl-2-propoxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 157334363
(4R)-4-[4-[1-[5-(2-cyclopropylethoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 149470737

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-[(3R)-1-[2-(2-hydroxy-2-methylpropoxy)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one?
The IUPAC name of (4R)-4-[4-[(3R)-1-[2-(2-hydroxy-2-methylpropoxy)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one (CID 148951835) is (4R)-4-[4-[(3R)-1-[2-(2-hydroxy-2-methylpropoxy)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one.
What is the SMILES notation for (4R)-4-[4-[(3R)-1-[2-(2-hydroxy-2-methylpropoxy)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one?
The canonical SMILES for (4R)-4-[4-[(3R)-1-[2-(2-hydroxy-2-methylpropoxy)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one is COc1c(N2CC[C@@H](Oc3ccc([C@H](C)CC(C)=O)cc3)C2)ccnc1OCC(C)(C)O.
What is the InChIKey of (4R)-4-[4-[(3R)-1-[2-(2-hydroxy-2-methylpropoxy)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one?
The InChIKey is PQCIJDAFWINCMR-DYESRHJHSA-N. The full InChI is InChI=1S/C25H34N2O5/c1-17(14-18(2)28)19-6-8-20(9-7-19)32-21-11-13-27(15-21)22-10-12-26-24(23(22)30-5)31-16-25(3,4)29/h6-10,12,17,21,29H,11,13-16H2,1-5H3/t17-,21-/m1/s1.
What are the key properties of (4R)-4-[4-[(3R)-1-[2-(2-hydroxy-2-methylpropoxy)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one?
(4R)-4-[4-[(3R)-1-[2-(2-hydroxy-2-methylpropoxy)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one has a molecular weight of 442.56 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[4-[(3R)-1-[2-(2-hydroxy-2-methylpropoxy)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one is sourced from PubChem (CID 148951835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).