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

C21H28N2OS — CID 135322967

IUPAC2-methyl-5-[[(3R)-3-[(2R)-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-/m1/s1
InChIKeyHMBNGLILVPVORL-NHCUHLMSSA-N
MW356.53 g/mol
LogP4.46
Rot. Bonds6

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

2-methyl-5-[[(3R)-3-[(2R)-oxolan-2-yl]-3-(2-thiophen-3-ylethyl)pyrrolidin-1-yl]methyl]pyridine (PubChem CID 135322967) has the molecular formula C21H28N2OS and a molecular weight of 356.53 g/mol. Its IUPAC name is 2-methyl-5-[[(3R)-3-[(2R)-oxolan-2-yl]-3-(2-thiophen-3-ylethyl)pyrrolidin-1-yl]methyl]pyridine.

Molecular Properties

Compound Name2-methyl-5-[[(3R)-3-[(2R)-oxolan-2-yl]-3-(2-thiophen-3-ylethyl)pyrrolidin-1-yl]methyl]pyridine
PubChem CID135322967
Molecular FormulaC21H28N2OS
Molecular Weight356.53 g/mol
Exact Mass356.19
IUPAC Name2-methyl-5-[[(3R)-3-[(2R)-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-/m1/s1
InChIKeyHMBNGLILVPVORL-NHCUHLMSSA-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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Related Compounds

2-methyl-5-[[(3R)-3-[(2S)-oxolan-2-yl]-3-(2-thiophen-3-ylethyl)pyrrolidin-1-yl]methyl]pyridine
CID 142429956
2-methyl-5-[2-[(3R)-3-(oxolan-2-yl)-3-(2-phenylethyl)pyrrolidin-1-yl]propan-2-yl]pyridine
CID 175820841
2-methyl-5-[2-[(3S)-3-[(2S)-oxolan-2-yl]-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]propan-2-yl]pyridine
CID 175845814
N-[4-[[3-(oxolan-2-yl)-3-(2-phenylethyl)pyrrolidin-1-yl]methyl]phenyl]acetamide
CID 135323234
4a-(pyridin-4-ylmethoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131651583
(4aR,8aS)-4a-(prop-2-enoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97379622
5-[(4,4-difluoropiperidin-1-yl)methyl]-2-methylpyridine
CID 143579558
(3aS,7aS)-N-methyl-5-(thiophen-3-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide
CID 124803392
3-methyl-1-[(6-methyl-3-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 104823891
9-[(6-methyl-3-pyridinyl)methyl]-6,9-diazaspiro[4.5]decane
CID 64952394
4a-(methoxymethyl)-6-(pyridin-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131646148
10-[(6-methyl-3-pyridinyl)methyl]-6,10-diazaspiro[4.6]undecane
CID 64948996

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[(3R)-3-[(2R)-oxolan-2-yl]-3-(2-thiophen-3-ylethyl)pyrrolidin-1-yl]methyl]pyridine?
The IUPAC name of 2-methyl-5-[[(3R)-3-[(2R)-oxolan-2-yl]-3-(2-thiophen-3-ylethyl)pyrrolidin-1-yl]methyl]pyridine (CID 135322967) is 2-methyl-5-[[(3R)-3-[(2R)-oxolan-2-yl]-3-(2-thiophen-3-ylethyl)pyrrolidin-1-yl]methyl]pyridine.
What is the SMILES notation for 2-methyl-5-[[(3R)-3-[(2R)-oxolan-2-yl]-3-(2-thiophen-3-ylethyl)pyrrolidin-1-yl]methyl]pyridine?
The canonical SMILES for 2-methyl-5-[[(3R)-3-[(2R)-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-[(2R)-oxolan-2-yl]-3-(2-thiophen-3-ylethyl)pyrrolidin-1-yl]methyl]pyridine?
The InChIKey is HMBNGLILVPVORL-NHCUHLMSSA-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-/m1/s1.
What are the key properties of 2-methyl-5-[[(3R)-3-[(2R)-oxolan-2-yl]-3-(2-thiophen-3-ylethyl)pyrrolidin-1-yl]methyl]pyridine?
2-methyl-5-[[(3R)-3-[(2R)-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-[(2R)-oxolan-2-yl]-3-(2-thiophen-3-ylethyl)pyrrolidin-1-yl]methyl]pyridine is sourced from PubChem (CID 135322967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).