1-[(1R,3S)-3-[2-(dimethylamino)ethoxy]-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-3-ylpropan-1-one

C19H30N2O3S — CID 70771103

IUPAC1-[(1R,3S)-3-[2-(dimethylamino)ethoxy]-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-3-ylpropan-1-one
SMILESCN(C)CCO[C@H]1C[C@@H](O)C12CCN(C(=O)CCc1ccsc1)CC2
InChIInChI=1S/C19H30N2O3S/c1-20(2)10-11-24-17-13-16(22)19(17)6-8-21(9-7-19)18(23)4-3-15-5-12-25-14-15/h5,12,14,16-17,22H,3-4,6-11,13H2,1-2H3/t16-,17+/m1/s1
InChIKeyULTLTVWRFBFCER-SJORKVTESA-N
MW366.53 g/mol
LogP2.00
Rot. Bonds7

About 1-[(1R,3S)-3-[2-(dimethylamino)ethoxy]-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-3-ylpropan-1-one

1-[(1R,3S)-3-[2-(dimethylamino)ethoxy]-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-3-ylpropan-1-one (PubChem CID 70771103) has the molecular formula C19H30N2O3S and a molecular weight of 366.53 g/mol. Its IUPAC name is 1-[(1R,3S)-3-[2-(dimethylamino)ethoxy]-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[(1R,3S)-3-[2-(dimethylamino)ethoxy]-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-3-ylpropan-1-one
PubChem CID70771103
Molecular FormulaC19H30N2O3S
Molecular Weight366.53 g/mol
Exact Mass366.20
IUPAC Name1-[(1R,3S)-3-[2-(dimethylamino)ethoxy]-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-3-ylpropan-1-one
SMILESCN(C)CCO[C@H]1C[C@@H](O)C12CCN(C(=O)CCc1ccsc1)CC2
InChIInChI=1S/C19H30N2O3S/c1-20(2)10-11-24-17-13-16(22)19(17)6-8-21(9-7-19)18(23)4-3-15-5-12-25-14-15/h5,12,14,16-17,22H,3-4,6-11,13H2,1-2H3/t16-,17+/m1/s1
InChIKeyULTLTVWRFBFCER-SJORKVTESA-N
XLogP2.00
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-3-[2-(dimethylamino)ethoxy]-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-3-ylpropan-1-one?
The IUPAC name of 1-[(1R,3S)-3-[2-(dimethylamino)ethoxy]-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-3-ylpropan-1-one (CID 70771103) is 1-[(1R,3S)-3-[2-(dimethylamino)ethoxy]-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-3-ylpropan-1-one.
What is the SMILES notation for 1-[(1R,3S)-3-[2-(dimethylamino)ethoxy]-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-3-ylpropan-1-one?
The canonical SMILES for 1-[(1R,3S)-3-[2-(dimethylamino)ethoxy]-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-3-ylpropan-1-one is CN(C)CCO[C@H]1C[C@@H](O)C12CCN(C(=O)CCc1ccsc1)CC2.
What is the InChIKey of 1-[(1R,3S)-3-[2-(dimethylamino)ethoxy]-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-3-ylpropan-1-one?
The InChIKey is ULTLTVWRFBFCER-SJORKVTESA-N. The full InChI is InChI=1S/C19H30N2O3S/c1-20(2)10-11-24-17-13-16(22)19(17)6-8-21(9-7-19)18(23)4-3-15-5-12-25-14-15/h5,12,14,16-17,22H,3-4,6-11,13H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of 1-[(1R,3S)-3-[2-(dimethylamino)ethoxy]-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-3-ylpropan-1-one?
1-[(1R,3S)-3-[2-(dimethylamino)ethoxy]-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-3-ylpropan-1-one has a molecular weight of 366.53 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-3-[2-(dimethylamino)ethoxy]-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 70771103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).