(3,5-dimethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone

C19H22N2O4 — CID 134707001

IUPAC(3,5-dimethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCOc1cc(OC)cc(C(=O)N2C[C@@H](Cc3ccccn3)[C@H](O)C2)c1
InChIInChI=1S/C19H22N2O4/c1-24-16-8-13(9-17(10-16)25-2)19(23)21-11-14(18(22)12-21)7-15-5-3-4-6-20-15/h3-6,8-10,14,18,22H,7,11-12H2,1-2H3/t14-,18-/m1/s1
InChIKeyNQGIXQKTMYECGG-RDTXWAMCSA-N
MW342.40 g/mol
LogP1.77
Rot. Bonds5

About (3,5-dimethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone

(3,5-dimethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 134707001) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID134707001
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name(3,5-dimethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCOc1cc(OC)cc(C(=O)N2C[C@@H](Cc3ccccn3)[C@H](O)C2)c1
InChIInChI=1S/C19H22N2O4/c1-24-16-8-13(9-17(10-16)25-2)19(23)21-11-14(18(22)12-21)7-15-5-3-4-6-20-15/h3-6,8-10,14,18,22H,7,11-12H2,1-2H3/t14-,18-/m1/s1
InChIKeyNQGIXQKTMYECGG-RDTXWAMCSA-N
XLogP1.77
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2,6-dimethyl-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 135103697
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone
CID 155912601
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone
CID 134703358
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 134697794
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone
CID 134701603
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(1,2-oxazol-3-yl)methanone
CID 134702629
3-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
CID 134696964
(3-methoxyphenyl)-[(3R)-3-(pyridin-2-ylmethyl)piperidin-1-yl]methanone
CID 124968475
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone
CID 155501472
(3,4-diethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 135117051
2-(azepan-1-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone
CID 134709766
[(3R,4R)-3-hydroxy-4-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 133132232

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3,5-dimethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone (CID 134707001) is (3,5-dimethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,5-dimethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3,5-dimethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone is COc1cc(OC)cc(C(=O)N2C[C@@H](Cc3ccccn3)[C@H](O)C2)c1.
What is the InChIKey of (3,5-dimethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is NQGIXQKTMYECGG-RDTXWAMCSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-24-16-8-13(9-17(10-16)25-2)19(23)21-11-14(18(22)12-21)7-15-5-3-4-6-20-15/h3-6,8-10,14,18,22H,7,11-12H2,1-2H3/t14-,18-/m1/s1.
What are the key properties of (3,5-dimethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone?
(3,5-dimethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 342.40 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 134707001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).