6-(cyclopropylmethyl)-3-(4-thiophen-2-ylbutanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C19H26N2O2S — CID 78080653

IUPAC6-(cyclopropylmethyl)-3-(4-thiophen-2-ylbutanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C(CCCc1cccs1)N1CC2CCC(C1)N(CC1CC1)C2=O
InChIInChI=1S/C19H26N2O2S/c22-18(5-1-3-17-4-2-10-24-17)20-12-15-8-9-16(13-20)21(19(15)23)11-14-6-7-14/h2,4,10,14-16H,1,3,5-9,11-13H2
InChIKeyPDWJGGUEHVUMLK-UHFFFAOYSA-N
MW346.50 g/mol
LogP2.93
Rot. Bonds6

About 6-(cyclopropylmethyl)-3-(4-thiophen-2-ylbutanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

6-(cyclopropylmethyl)-3-(4-thiophen-2-ylbutanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 78080653) has the molecular formula C19H26N2O2S and a molecular weight of 346.50 g/mol. Its IUPAC name is 6-(cyclopropylmethyl)-3-(4-thiophen-2-ylbutanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name6-(cyclopropylmethyl)-3-(4-thiophen-2-ylbutanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID78080653
Molecular FormulaC19H26N2O2S
Molecular Weight346.50 g/mol
Exact Mass346.17
IUPAC Name6-(cyclopropylmethyl)-3-(4-thiophen-2-ylbutanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C(CCCc1cccs1)N1CC2CCC(C1)N(CC1CC1)C2=O
InChIInChI=1S/C19H26N2O2S/c22-18(5-1-3-17-4-2-10-24-17)20-12-15-8-9-16(13-20)21(19(15)23)11-14-6-7-14/h2,4,10,14-16H,1,3,5-9,11-13H2
InChIKeyPDWJGGUEHVUMLK-UHFFFAOYSA-N
XLogP2.93
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-(cyclopropylmethyl)-3-(4-thiophen-2-ylbutanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one with MolForge

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Related Compounds

(1S,5R)-6-(cyclopropylmethyl)-3-[3-(2-methoxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70749112
(1R,5S)-6-(cyclobutylmethyl)-3-[3-(4-hydroxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133116304
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 113268887
1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 95355874
3-methyl-1-(4-thiophen-2-ylbutanoyl)piperidin-4-one
CID 114499910
1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95751398
1-[3-(aminomethyl)pyrrolidin-1-yl]-6-thiophen-2-ylhexan-1-one
CID 119484105
1-(3-chloro-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 102961373
(3S,4S)-4-methyl-1-(6-thiophen-2-ylhexanoyl)pyrrolidine-3-carboxylic acid
CID 120952295
6-(3-methylbut-2-enyl)-7-oxo-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 156605837
ethyl (3R)-1-(4-thiophen-2-ylbutanoyl)piperidine-3-carboxylate
CID 51681583
1-(4-amino-3-ethylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 81457987

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethyl)-3-(4-thiophen-2-ylbutanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of 6-(cyclopropylmethyl)-3-(4-thiophen-2-ylbutanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 78080653) is 6-(cyclopropylmethyl)-3-(4-thiophen-2-ylbutanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for 6-(cyclopropylmethyl)-3-(4-thiophen-2-ylbutanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for 6-(cyclopropylmethyl)-3-(4-thiophen-2-ylbutanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is O=C(CCCc1cccs1)N1CC2CCC(C1)N(CC1CC1)C2=O.
What is the InChIKey of 6-(cyclopropylmethyl)-3-(4-thiophen-2-ylbutanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is PDWJGGUEHVUMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2S/c22-18(5-1-3-17-4-2-10-24-17)20-12-15-8-9-16(13-20)21(19(15)23)11-14-6-7-14/h2,4,10,14-16H,1,3,5-9,11-13H2.
What are the key properties of 6-(cyclopropylmethyl)-3-(4-thiophen-2-ylbutanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
6-(cyclopropylmethyl)-3-(4-thiophen-2-ylbutanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 346.50 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethyl)-3-(4-thiophen-2-ylbutanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 78080653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).