5-[2-[3-(5,5-dimethyloxolan-2-yl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine;2-ethylthiophene

C25H38N2OS — CID 142429972

IUPAC5-[2-[3-(5,5-dimethyloxolan-2-yl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine;2-ethylthiophene
SMILESCCc1cccs1.Cc1ccc(C(C)(C)N2CCC(C3CCC(C)(C)O3)C2)cn1
InChIInChI=1S/C19H30N2O.C6H8S/c1-14-6-7-16(12-20-14)19(4,5)21-11-9-15(13-21)17-8-10-18(2,3)22-17;1-2-6-4-3-5-7-6/h6-7,12,15,17H,8-11,13H2,1-5H3;3-5H,2H2,1H3
InChIKeyLSTXQMUGWGRUII-UHFFFAOYSA-N
MW414.66 g/mol
LogP6.22
Rot. Bonds4

About 5-[2-[3-(5,5-dimethyloxolan-2-yl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine;2-ethylthiophene

5-[2-[3-(5,5-dimethyloxolan-2-yl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine;2-ethylthiophene (PubChem CID 142429972) has the molecular formula C25H38N2OS and a molecular weight of 414.66 g/mol. Its IUPAC name is 5-[2-[3-(5,5-dimethyloxolan-2-yl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine;2-ethylthiophene.

Molecular Properties

Compound Name5-[2-[3-(5,5-dimethyloxolan-2-yl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine;2-ethylthiophene
PubChem CID142429972
Molecular FormulaC25H38N2OS
Molecular Weight414.66 g/mol
Exact Mass414.27
IUPAC Name5-[2-[3-(5,5-dimethyloxolan-2-yl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine;2-ethylthiophene
SMILESCCc1cccs1.Cc1ccc(C(C)(C)N2CCC(C3CCC(C)(C)O3)C2)cn1
InChIInChI=1S/C19H30N2O.C6H8S/c1-14-6-7-16(12-20-14)19(4,5)21-11-9-15(13-21)17-8-10-18(2,3)22-17;1-2-6-4-3-5-7-6/h6-7,12,15,17H,8-11,13H2,1-5H3;3-5H,2H2,1H3
InChIKeyLSTXQMUGWGRUII-UHFFFAOYSA-N
XLogP6.22
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.66
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(5,5-dimethyloxolan-2-yl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine;2-ethylthiophene?
The IUPAC name of 5-[2-[3-(5,5-dimethyloxolan-2-yl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine;2-ethylthiophene (CID 142429972) is 5-[2-[3-(5,5-dimethyloxolan-2-yl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine;2-ethylthiophene.
What is the SMILES notation for 5-[2-[3-(5,5-dimethyloxolan-2-yl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine;2-ethylthiophene?
The canonical SMILES for 5-[2-[3-(5,5-dimethyloxolan-2-yl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine;2-ethylthiophene is CCc1cccs1.Cc1ccc(C(C)(C)N2CCC(C3CCC(C)(C)O3)C2)cn1.
What is the InChIKey of 5-[2-[3-(5,5-dimethyloxolan-2-yl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine;2-ethylthiophene?
The InChIKey is LSTXQMUGWGRUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O.C6H8S/c1-14-6-7-16(12-20-14)19(4,5)21-11-9-15(13-21)17-8-10-18(2,3)22-17;1-2-6-4-3-5-7-6/h6-7,12,15,17H,8-11,13H2,1-5H3;3-5H,2H2,1H3.
What are the key properties of 5-[2-[3-(5,5-dimethyloxolan-2-yl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine;2-ethylthiophene?
5-[2-[3-(5,5-dimethyloxolan-2-yl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine;2-ethylthiophene has a molecular weight of 414.66 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(5,5-dimethyloxolan-2-yl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine;2-ethylthiophene is sourced from PubChem (CID 142429972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).