5-[2-[(3S)-3-[(1S)-1-ethoxyethyl]-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine

C23H34N2OS — CID 166506710

IUPAC5-[2-[(3S)-3-[(1S)-1-ethoxyethyl]-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
SMILESCCO[C@@H](C)[C@@]1(CCc2cccs2)CCN(C(C)(C)c2ccc(C)nc2)C1
InChIInChI=1S/C23H34N2OS/c1-6-26-19(3)23(12-11-21-8-7-15-27-21)13-14-25(17-23)22(4,5)20-10-9-18(2)24-16-20/h7-10,15-16,19H,6,11-14,17H2,1-5H3/t19-,23-/m0/s1
InChIKeyHLZZZOVYUSFKOI-CVDCTZTESA-N
MW386.61 g/mol
LogP5.44
Rot. Bonds8

About 5-[2-[(3S)-3-[(1S)-1-ethoxyethyl]-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine

5-[2-[(3S)-3-[(1S)-1-ethoxyethyl]-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine (PubChem CID 166506710) has the molecular formula C23H34N2OS and a molecular weight of 386.61 g/mol. Its IUPAC name is 5-[2-[(3S)-3-[(1S)-1-ethoxyethyl]-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine.

Molecular Properties

Compound Name5-[2-[(3S)-3-[(1S)-1-ethoxyethyl]-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
PubChem CID166506710
Molecular FormulaC23H34N2OS
Molecular Weight386.61 g/mol
Exact Mass386.24
IUPAC Name5-[2-[(3S)-3-[(1S)-1-ethoxyethyl]-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
SMILESCCO[C@@H](C)[C@@]1(CCc2cccs2)CCN(C(C)(C)c2ccc(C)nc2)C1
InChIInChI=1S/C23H34N2OS/c1-6-26-19(3)23(12-11-21-8-7-15-27-21)13-14-25(17-23)22(4,5)20-10-9-18(2)24-16-20/h7-10,15-16,19H,6,11-14,17H2,1-5H3/t19-,23-/m0/s1
InChIKeyHLZZZOVYUSFKOI-CVDCTZTESA-N
XLogP5.44
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.61
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3S)-3-[(1S)-1-ethoxyethyl]-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine?
The IUPAC name of 5-[2-[(3S)-3-[(1S)-1-ethoxyethyl]-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine (CID 166506710) is 5-[2-[(3S)-3-[(1S)-1-ethoxyethyl]-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine.
What is the SMILES notation for 5-[2-[(3S)-3-[(1S)-1-ethoxyethyl]-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine?
The canonical SMILES for 5-[2-[(3S)-3-[(1S)-1-ethoxyethyl]-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine is CCO[C@@H](C)[C@@]1(CCc2cccs2)CCN(C(C)(C)c2ccc(C)nc2)C1.
What is the InChIKey of 5-[2-[(3S)-3-[(1S)-1-ethoxyethyl]-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine?
The InChIKey is HLZZZOVYUSFKOI-CVDCTZTESA-N. The full InChI is InChI=1S/C23H34N2OS/c1-6-26-19(3)23(12-11-21-8-7-15-27-21)13-14-25(17-23)22(4,5)20-10-9-18(2)24-16-20/h7-10,15-16,19H,6,11-14,17H2,1-5H3/t19-,23-/m0/s1.
What are the key properties of 5-[2-[(3S)-3-[(1S)-1-ethoxyethyl]-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine?
5-[2-[(3S)-3-[(1S)-1-ethoxyethyl]-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine has a molecular weight of 386.61 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3S)-3-[(1S)-1-ethoxyethyl]-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine is sourced from PubChem (CID 166506710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).