2-methyl-5-[[(3R)-3-[(2S)-oxolan-2-yl]-3-(2-thiophen-3-ylethyl)pyrrolidin-1-yl]methyl]pyridine

C21H28N2OS — CID 142429956

IUPAC2-methyl-5-[[(3R)-3-[(2S)-oxolan-2-yl]-3-(2-thiophen-3-ylethyl)pyrrolidin-1-yl]methyl]pyridine
SMILESCc1ccc(CN2CC[C@@](CCc3ccsc3)([C@@H]3CCCO3)C2)cn1
InChIInChI=1S/C21H28N2OS/c1-17-4-5-19(13-22-17)14-23-10-9-21(16-23,20-3-2-11-24-20)8-6-18-7-12-25-15-18/h4-5,7,12-13,15,20H,2-3,6,8-11,14,16H2,1H3/t20-,21+/m0/s1
InChIKeyHMBNGLILVPVORL-LEWJYISDSA-N
MW356.53 g/mol
LogP4.46
Rot. Bonds6

About 2-methyl-5-[[(3R)-3-[(2S)-oxolan-2-yl]-3-(2-thiophen-3-ylethyl)pyrrolidin-1-yl]methyl]pyridine

2-methyl-5-[[(3R)-3-[(2S)-oxolan-2-yl]-3-(2-thiophen-3-ylethyl)pyrrolidin-1-yl]methyl]pyridine (PubChem CID 142429956) has the molecular formula C21H28N2OS and a molecular weight of 356.53 g/mol. Its IUPAC name is 2-methyl-5-[[(3R)-3-[(2S)-oxolan-2-yl]-3-(2-thiophen-3-ylethyl)pyrrolidin-1-yl]methyl]pyridine.

Molecular Properties

Compound Name2-methyl-5-[[(3R)-3-[(2S)-oxolan-2-yl]-3-(2-thiophen-3-ylethyl)pyrrolidin-1-yl]methyl]pyridine
PubChem CID142429956
Molecular FormulaC21H28N2OS
Molecular Weight356.53 g/mol
Exact Mass356.19
IUPAC Name2-methyl-5-[[(3R)-3-[(2S)-oxolan-2-yl]-3-(2-thiophen-3-ylethyl)pyrrolidin-1-yl]methyl]pyridine
SMILESCc1ccc(CN2CC[C@@](CCc3ccsc3)([C@@H]3CCCO3)C2)cn1
InChIInChI=1S/C21H28N2OS/c1-17-4-5-19(13-22-17)14-23-10-9-21(16-23,20-3-2-11-24-20)8-6-18-7-12-25-15-18/h4-5,7,12-13,15,20H,2-3,6,8-11,14,16H2,1H3/t20-,21+/m0/s1
InChIKeyHMBNGLILVPVORL-LEWJYISDSA-N
XLogP4.46
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.53
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[(3R)-3-[(2S)-oxolan-2-yl]-3-(2-thiophen-3-ylethyl)pyrrolidin-1-yl]methyl]pyridine?
The IUPAC name of 2-methyl-5-[[(3R)-3-[(2S)-oxolan-2-yl]-3-(2-thiophen-3-ylethyl)pyrrolidin-1-yl]methyl]pyridine (CID 142429956) is 2-methyl-5-[[(3R)-3-[(2S)-oxolan-2-yl]-3-(2-thiophen-3-ylethyl)pyrrolidin-1-yl]methyl]pyridine.
What is the SMILES notation for 2-methyl-5-[[(3R)-3-[(2S)-oxolan-2-yl]-3-(2-thiophen-3-ylethyl)pyrrolidin-1-yl]methyl]pyridine?
The canonical SMILES for 2-methyl-5-[[(3R)-3-[(2S)-oxolan-2-yl]-3-(2-thiophen-3-ylethyl)pyrrolidin-1-yl]methyl]pyridine is Cc1ccc(CN2CC[C@@](CCc3ccsc3)([C@@H]3CCCO3)C2)cn1.
What is the InChIKey of 2-methyl-5-[[(3R)-3-[(2S)-oxolan-2-yl]-3-(2-thiophen-3-ylethyl)pyrrolidin-1-yl]methyl]pyridine?
The InChIKey is HMBNGLILVPVORL-LEWJYISDSA-N. The full InChI is InChI=1S/C21H28N2OS/c1-17-4-5-19(13-22-17)14-23-10-9-21(16-23,20-3-2-11-24-20)8-6-18-7-12-25-15-18/h4-5,7,12-13,15,20H,2-3,6,8-11,14,16H2,1H3/t20-,21+/m0/s1.
What are the key properties of 2-methyl-5-[[(3R)-3-[(2S)-oxolan-2-yl]-3-(2-thiophen-3-ylethyl)pyrrolidin-1-yl]methyl]pyridine?
2-methyl-5-[[(3R)-3-[(2S)-oxolan-2-yl]-3-(2-thiophen-3-ylethyl)pyrrolidin-1-yl]methyl]pyridine has a molecular weight of 356.53 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[(3R)-3-[(2S)-oxolan-2-yl]-3-(2-thiophen-3-ylethyl)pyrrolidin-1-yl]methyl]pyridine is sourced from PubChem (CID 142429956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).