[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(2-phenylethylsulfanyl)-3-pyridinyl]methanone

C21H27N3O2S — CID 91788833

IUPAC[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(2-phenylethylsulfanyl)-3-pyridinyl]methanone
SMILESCN(C)[C@@H]1C[C@@H](CO)N(C(=O)c2cccnc2SCCc2ccccc2)C1
InChIInChI=1S/C21H27N3O2S/c1-23(2)17-13-18(15-25)24(14-17)21(26)19-9-6-11-22-20(19)27-12-10-16-7-4-3-5-8-16/h3-9,11,17-18,25H,10,12-15H2,1-2H3/t17-,18+/m1/s1
InChIKeyGJQIJVKLGSNYDQ-MSOLQXFVSA-N
MW385.53 g/mol
LogP2.55
Rot. Bonds7

About [(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(2-phenylethylsulfanyl)-3-pyridinyl]methanone

[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(2-phenylethylsulfanyl)-3-pyridinyl]methanone (PubChem CID 91788833) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is [(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(2-phenylethylsulfanyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(2-phenylethylsulfanyl)-3-pyridinyl]methanone
PubChem CID91788833
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(2-phenylethylsulfanyl)-3-pyridinyl]methanone
SMILESCN(C)[C@@H]1C[C@@H](CO)N(C(=O)c2cccnc2SCCc2ccccc2)C1
InChIInChI=1S/C21H27N3O2S/c1-23(2)17-13-18(15-25)24(14-17)21(26)19-9-6-11-22-20(19)27-12-10-16-7-4-3-5-8-16/h3-9,11,17-18,25H,10,12-15H2,1-2H3/t17-,18+/m1/s1
InChIKeyGJQIJVKLGSNYDQ-MSOLQXFVSA-N
XLogP2.55
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(2-phenylethylsulfanyl)-3-pyridinyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(2-phenylethylsulfanyl)-3-pyridinyl]methanone?
The IUPAC name of [(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(2-phenylethylsulfanyl)-3-pyridinyl]methanone (CID 91788833) is [(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(2-phenylethylsulfanyl)-3-pyridinyl]methanone.
What is the SMILES notation for [(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(2-phenylethylsulfanyl)-3-pyridinyl]methanone?
The canonical SMILES for [(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(2-phenylethylsulfanyl)-3-pyridinyl]methanone is CN(C)[C@@H]1C[C@@H](CO)N(C(=O)c2cccnc2SCCc2ccccc2)C1.
What is the InChIKey of [(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(2-phenylethylsulfanyl)-3-pyridinyl]methanone?
The InChIKey is GJQIJVKLGSNYDQ-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-23(2)17-13-18(15-25)24(14-17)21(26)19-9-6-11-22-20(19)27-12-10-16-7-4-3-5-8-16/h3-9,11,17-18,25H,10,12-15H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of [(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(2-phenylethylsulfanyl)-3-pyridinyl]methanone?
[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(2-phenylethylsulfanyl)-3-pyridinyl]methanone has a molecular weight of 385.53 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(2-phenylethylsulfanyl)-3-pyridinyl]methanone is sourced from PubChem (CID 91788833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).