(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-(thiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one

C17H25N3O2S — CID 97471681

IUPAC(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-(thiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
SMILESC[C@@H]1CN(C(=O)c2cccs2)C[C@]12CCN(CCN(C)C)C2=O
InChIInChI=1S/C17H25N3O2S/c1-13-11-20(15(21)14-5-4-10-23-14)12-17(13)6-7-19(16(17)22)9-8-18(2)3/h4-5,10,13H,6-9,11-12H2,1-3H3/t13-,17-/m1/s1
InChIKeySAOQIQWEXCXEMS-CXAGYDPISA-N
MW335.47 g/mol
LogP1.62
Rot. Bonds4

About (5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-(thiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one

(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-(thiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 97471681) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is (5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-(thiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-(thiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID97471681
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-(thiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
SMILESC[C@@H]1CN(C(=O)c2cccs2)C[C@]12CCN(CCN(C)C)C2=O
InChIInChI=1S/C17H25N3O2S/c1-13-11-20(15(21)14-5-4-10-23-14)12-17(13)6-7-19(16(17)22)9-8-18(2)3/h4-5,10,13H,6-9,11-12H2,1-3H3/t13-,17-/m1/s1
InChIKeySAOQIQWEXCXEMS-CXAGYDPISA-N
XLogP1.62
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-(thiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-(thiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one (CID 97471681) is (5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-(thiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-(thiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-(thiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one is C[C@@H]1CN(C(=O)c2cccs2)C[C@]12CCN(CCN(C)C)C2=O.
What is the InChIKey of (5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-(thiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is SAOQIQWEXCXEMS-CXAGYDPISA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-13-11-20(15(21)14-5-4-10-23-14)12-17(13)6-7-19(16(17)22)9-8-18(2)3/h4-5,10,13H,6-9,11-12H2,1-3H3/t13-,17-/m1/s1.
What are the key properties of (5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-(thiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one?
(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-(thiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 335.47 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-(thiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 97471681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).