3-[5-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol

C18H25NO2S — CID 135089383

IUPAC3-[5-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
SMILESCO[C@@H]1CCC[C@@]12CCCN(Cc1ccc(C#CCO)s1)C2
InChIInChI=1S/C18H25NO2S/c1-21-17-6-2-9-18(17)10-4-11-19(14-18)13-16-8-7-15(22-16)5-3-12-20/h7-8,17,20H,2,4,6,9-14H2,1H3/t17-,18+/m1/s1
InChIKeyLZUUYOIFNLKMNN-MSOLQXFVSA-N
MW319.47 g/mol
LogP2.87
Rot. Bonds3

About 3-[5-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol

3-[5-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol (PubChem CID 135089383) has the molecular formula C18H25NO2S and a molecular weight of 319.47 g/mol. Its IUPAC name is 3-[5-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
PubChem CID135089383
Molecular FormulaC18H25NO2S
Molecular Weight319.47 g/mol
Exact Mass319.16
IUPAC Name3-[5-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
SMILESCO[C@@H]1CCC[C@@]12CCCN(Cc1ccc(C#CCO)s1)C2
InChIInChI=1S/C18H25NO2S/c1-21-17-6-2-9-18(17)10-4-11-19(14-18)13-16-8-7-15(22-16)5-3-12-20/h7-8,17,20H,2,4,6,9-14H2,1H3/t17-,18+/m1/s1
InChIKeyLZUUYOIFNLKMNN-MSOLQXFVSA-N
XLogP2.87
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol (CID 135089383) is 3-[5-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol is CO[C@@H]1CCC[C@@]12CCCN(Cc1ccc(C#CCO)s1)C2.
What is the InChIKey of 3-[5-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol?
The InChIKey is LZUUYOIFNLKMNN-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H25NO2S/c1-21-17-6-2-9-18(17)10-4-11-19(14-18)13-16-8-7-15(22-16)5-3-12-20/h7-8,17,20H,2,4,6,9-14H2,1H3/t17-,18+/m1/s1.
What are the key properties of 3-[5-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol?
3-[5-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol has a molecular weight of 319.47 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol is sourced from PubChem (CID 135089383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).