(4aS,7Z,8aS)-7-(2-oxo-2-pyrrolidin-1-ylethylidene)-2,3,4,4a,5,6,8,8a-octahydronaphthalen-1-one

C16H23NO2 — CID 53257429

IUPAC(4aS,7Z,8aS)-7-(2-oxo-2-pyrrolidin-1-ylethylidene)-2,3,4,4a,5,6,8,8a-octahydronaphthalen-1-one
SMILESO=C1CCC[C@H]2CC/C(=C/C(=O)N3CCCC3)C[C@H]12
InChIInChI=1S/C16H23NO2/c18-15-5-3-4-13-7-6-12(10-14(13)15)11-16(19)17-8-1-2-9-17/h11,13-14H,1-10H2/b12-11-/t13-,14-/m0/s1
InChIKeyIOPSJEXVBRCNEJ-HFOMYUCASA-N
MW261.36 g/mol
LogP2.70
Rot. Bonds1

About (4aS,7Z,8aS)-7-(2-oxo-2-pyrrolidin-1-ylethylidene)-2,3,4,4a,5,6,8,8a-octahydronaphthalen-1-one

(4aS,7Z,8aS)-7-(2-oxo-2-pyrrolidin-1-ylethylidene)-2,3,4,4a,5,6,8,8a-octahydronaphthalen-1-one (PubChem CID 53257429) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is (4aS,7Z,8aS)-7-(2-oxo-2-pyrrolidin-1-ylethylidene)-2,3,4,4a,5,6,8,8a-octahydronaphthalen-1-one.

Molecular Properties

Compound Name(4aS,7Z,8aS)-7-(2-oxo-2-pyrrolidin-1-ylethylidene)-2,3,4,4a,5,6,8,8a-octahydronaphthalen-1-one
PubChem CID53257429
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name(4aS,7Z,8aS)-7-(2-oxo-2-pyrrolidin-1-ylethylidene)-2,3,4,4a,5,6,8,8a-octahydronaphthalen-1-one
SMILESO=C1CCC[C@H]2CC/C(=C/C(=O)N3CCCC3)C[C@H]12
InChIInChI=1S/C16H23NO2/c18-15-5-3-4-13-7-6-12(10-14(13)15)11-16(19)17-8-1-2-9-17/h11,13-14H,1-10H2/b12-11-/t13-,14-/m0/s1
InChIKeyIOPSJEXVBRCNEJ-HFOMYUCASA-N
XLogP2.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4aS,7Z,8aS)-7-(2-oxo-2-pyrrolidin-1-ylethylidene)-2,3,4,4a,5,6,8,8a-octahydronaphthalen-1-one with MolForge

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Related Compounds

(2E)-2-[(4aS,8aS)-8-oxo-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]-N-(2-hydroxyethyl)acetamide
CID 53257424
(2Z)-2-[(4aS,8aS)-8-oxo-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]-N-(2-hydroxyethyl)-N-methylacetamide
CID 53257423
(4aR,8aS)-2,3,4,4a,5,6,8,8a-octahydronaphthalene-1,7-dione
CID 131024388
(4aS,9aR)-2,3,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,6-dione
CID 138606681
1-(4-aminopiperidin-1-yl)-2-cyclobutylideneethanone
CID 130663738
(1S,6R)-bicyclo[4.1.0]heptan-2-one
CID 10920468
3,4,4a,5,7,8,9,9a-octahydro-2H-benzo[7]annulene-1,6-dione
CID 13403967
(3aS,7aR)-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one
CID 130835373
2-[1-(1-oxo-1-piperidin-1-ylpropan-2-yl)pyrrolidin-2-yl]cyclopentan-1-one
CID 79535811
(3aR,10aS)-2,3,3a,5,6,7,8,9,10,10a-decahydro-1H-cyclopenta[9]annulen-4-one
CID 102063189
3,4,4a,9,9a,10-hexahydro-2H-anthracen-1-one
CID 14170207
2-[4-(2-oxocyclopentanecarbonyl)piperazine-1-carbonyl]cyclopentan-1-one
CID 15071236

Frequently Asked Questions

What is the IUPAC name of (4aS,7Z,8aS)-7-(2-oxo-2-pyrrolidin-1-ylethylidene)-2,3,4,4a,5,6,8,8a-octahydronaphthalen-1-one?
The IUPAC name of (4aS,7Z,8aS)-7-(2-oxo-2-pyrrolidin-1-ylethylidene)-2,3,4,4a,5,6,8,8a-octahydronaphthalen-1-one (CID 53257429) is (4aS,7Z,8aS)-7-(2-oxo-2-pyrrolidin-1-ylethylidene)-2,3,4,4a,5,6,8,8a-octahydronaphthalen-1-one.
What is the SMILES notation for (4aS,7Z,8aS)-7-(2-oxo-2-pyrrolidin-1-ylethylidene)-2,3,4,4a,5,6,8,8a-octahydronaphthalen-1-one?
The canonical SMILES for (4aS,7Z,8aS)-7-(2-oxo-2-pyrrolidin-1-ylethylidene)-2,3,4,4a,5,6,8,8a-octahydronaphthalen-1-one is O=C1CCC[C@H]2CC/C(=C/C(=O)N3CCCC3)C[C@H]12.
What is the InChIKey of (4aS,7Z,8aS)-7-(2-oxo-2-pyrrolidin-1-ylethylidene)-2,3,4,4a,5,6,8,8a-octahydronaphthalen-1-one?
The InChIKey is IOPSJEXVBRCNEJ-HFOMYUCASA-N. The full InChI is InChI=1S/C16H23NO2/c18-15-5-3-4-13-7-6-12(10-14(13)15)11-16(19)17-8-1-2-9-17/h11,13-14H,1-10H2/b12-11-/t13-,14-/m0/s1.
What are the key properties of (4aS,7Z,8aS)-7-(2-oxo-2-pyrrolidin-1-ylethylidene)-2,3,4,4a,5,6,8,8a-octahydronaphthalen-1-one?
(4aS,7Z,8aS)-7-(2-oxo-2-pyrrolidin-1-ylethylidene)-2,3,4,4a,5,6,8,8a-octahydronaphthalen-1-one has a molecular weight of 261.36 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7Z,8aS)-7-(2-oxo-2-pyrrolidin-1-ylethylidene)-2,3,4,4a,5,6,8,8a-octahydronaphthalen-1-one is sourced from PubChem (CID 53257429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).