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

C17H21N3O2 — CID 135093804

IUPAC(1,2-dimethylpyrrol-3-yl)-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCc1c(C(=O)N2C[C@@H](Cc3ccncc3)[C@@H](O)C2)ccn1C
InChIInChI=1S/C17H21N3O2/c1-12-15(5-8-19(12)2)17(22)20-10-14(16(21)11-20)9-13-3-6-18-7-4-13/h3-8,14,16,21H,9-11H2,1-2H3/t14-,16+/m1/s1
InChIKeyGMSILICZADADFE-ZBFHGGJFSA-N
MW299.37 g/mol
LogP1.40
Rot. Bonds3

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

(1,2-dimethylpyrrol-3-yl)-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 135093804) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is (1,2-dimethylpyrrol-3-yl)-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1,2-dimethylpyrrol-3-yl)-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID135093804
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name(1,2-dimethylpyrrol-3-yl)-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCc1c(C(=O)N2C[C@@H](Cc3ccncc3)[C@@H](O)C2)ccn1C
InChIInChI=1S/C17H21N3O2/c1-12-15(5-8-19(12)2)17(22)20-10-14(16(21)11-20)9-13-3-6-18-7-4-13/h3-8,14,16,21H,9-11H2,1-2H3/t14-,16+/m1/s1
InChIKeyGMSILICZADADFE-ZBFHGGJFSA-N
XLogP1.40
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-fluoro-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 155917184
5-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile
CID 155913982
3-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-1-methylquinolin-2-one
CID 135089713
(7-fluoro-2-methylquinolin-4-yl)-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 155498674
(2,6-difluoro-4-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 134707878
1-ethyl-3-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-4,6-dimethylpyridin-2-one
CID 135109417
(3-amino-1H-pyrazol-5-yl)-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 135104836
3-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 135103434
(5-cyclopropyl-1H-pyrazol-3-yl)-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 135112662
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 134709988
[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone
CID 135110871
1-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-methyl-2-(3-methylphenoxy)propan-1-one
CID 135099359

Frequently Asked Questions

What is the IUPAC name of (1,2-dimethylpyrrol-3-yl)-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (1,2-dimethylpyrrol-3-yl)-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone (CID 135093804) is (1,2-dimethylpyrrol-3-yl)-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (1,2-dimethylpyrrol-3-yl)-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (1,2-dimethylpyrrol-3-yl)-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone is Cc1c(C(=O)N2C[C@@H](Cc3ccncc3)[C@@H](O)C2)ccn1C.
What is the InChIKey of (1,2-dimethylpyrrol-3-yl)-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is GMSILICZADADFE-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12-15(5-8-19(12)2)17(22)20-10-14(16(21)11-20)9-13-3-6-18-7-4-13/h3-8,14,16,21H,9-11H2,1-2H3/t14-,16+/m1/s1.
What are the key properties of (1,2-dimethylpyrrol-3-yl)-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone?
(1,2-dimethylpyrrol-3-yl)-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 299.37 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-dimethylpyrrol-3-yl)-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 135093804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).