[(3R,4R)-3-hydroxy-4-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone

C23H29N3O4 — CID 133132232

IUPAC[(3R,4R)-3-hydroxy-4-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2C[C@@H](O)[C@H](N3CCC(OCc4ccccn4)CC3)C2)cc1
InChIInChI=1S/C23H29N3O4/c1-29-19-7-5-17(6-8-19)23(28)26-14-21(22(27)15-26)25-12-9-20(10-13-25)30-16-18-4-2-3-11-24-18/h2-8,11,20-22,27H,9-10,12-16H2,1H3/t21-,22-/m1/s1
InChIKeyIWIYEJJKVNFIQU-FGZHOGPDSA-N
MW411.50 g/mol
LogP1.96
Rot. Bonds6

About [(3R,4R)-3-hydroxy-4-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone

[(3R,4R)-3-hydroxy-4-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 133132232) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is [(3R,4R)-3-hydroxy-4-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-hydroxy-4-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
PubChem CID133132232
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name[(3R,4R)-3-hydroxy-4-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2C[C@@H](O)[C@H](N3CCC(OCc4ccccn4)CC3)C2)cc1
InChIInChI=1S/C23H29N3O4/c1-29-19-7-5-17(6-8-19)23(28)26-14-21(22(27)15-26)25-12-9-20(10-13-25)30-16-18-4-2-3-11-24-18/h2-8,11,20-22,27H,9-10,12-16H2,1H3/t21-,22-/m1/s1
InChIKeyIWIYEJJKVNFIQU-FGZHOGPDSA-N
XLogP1.96
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

phenyl-[3-[(3R)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]sulfonylazetidin-1-yl]methanone
CID 97344616
(4-methoxy-3-prop-2-enylphenyl)-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone
CID 91781151
[4-(3-methoxy-4-pyridinyl)phenyl]-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone
CID 162633123
[(3S,4S)-3-hydroxy-4-(4-pyrazin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 74229897
(3,5-dimethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 134707001
[(3S,4S)-3-hydroxy-4-(4-phenyl-1,4-diazepan-1-yl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 45235456
[(3S)-3-(methylamino)piperidin-1-yl]-[4-(pyridin-2-ylmethoxy)phenyl]methanone
CID 124575554
(3-ethoxypiperidin-1-yl)-[4-(pyridin-2-ylmethoxy)phenyl]methanone
CID 71998730
[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(pyridin-2-ylmethoxy)phenyl]methanone
CID 124590097
[4-(benzimidazol-1-yl)phenyl]-[3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]methanone
CID 71850061
[3-(pyridin-2-ylmethoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 91770782
(2-methyl-1-benzofuran-5-yl)-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone
CID 72939536

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-hydroxy-4-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [(3R,4R)-3-hydroxy-4-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone (CID 133132232) is [(3R,4R)-3-hydroxy-4-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [(3R,4R)-3-hydroxy-4-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [(3R,4R)-3-hydroxy-4-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2C[C@@H](O)[C@H](N3CCC(OCc4ccccn4)CC3)C2)cc1.
What is the InChIKey of [(3R,4R)-3-hydroxy-4-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is IWIYEJJKVNFIQU-FGZHOGPDSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-29-19-7-5-17(6-8-19)23(28)26-14-21(22(27)15-26)25-12-9-20(10-13-25)30-16-18-4-2-3-11-24-18/h2-8,11,20-22,27H,9-10,12-16H2,1H3/t21-,22-/m1/s1.
What are the key properties of [(3R,4R)-3-hydroxy-4-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone?
[(3R,4R)-3-hydroxy-4-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 411.50 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-hydroxy-4-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 133132232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).