3-[(E)-3-cyclopropylprop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

C21H25NO2 — CID 162370146

IUPAC3-[(E)-3-cyclopropylprop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESO=C(/C=C/C1CC1)C1C(=O)NC2CCCCC2C1c1ccccc1
InChIInChI=1S/C21H25NO2/c23-18(13-12-14-10-11-14)20-19(15-6-2-1-3-7-15)16-8-4-5-9-17(16)22-21(20)24/h1-3,6-7,12-14,16-17,19-20H,4-5,8-11H2,(H,22,24)/b13-12+
InChIKeyJWPZZMFUFKVDBC-OUKQBFOZSA-N
MW323.44 g/mol
LogP3.61
Rot. Bonds4

About 3-[(E)-3-cyclopropylprop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

3-[(E)-3-cyclopropylprop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (PubChem CID 162370146) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 3-[(E)-3-cyclopropylprop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(E)-3-cyclopropylprop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
PubChem CID162370146
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name3-[(E)-3-cyclopropylprop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESO=C(/C=C/C1CC1)C1C(=O)NC2CCCCC2C1c1ccccc1
InChIInChI=1S/C21H25NO2/c23-18(13-12-14-10-11-14)20-19(15-6-2-1-3-7-15)16-8-4-5-9-17(16)22-21(20)24/h1-3,6-7,12-14,16-17,19-20H,4-5,8-11H2,(H,22,24)/b13-12+
InChIKeyJWPZZMFUFKVDBC-OUKQBFOZSA-N
XLogP3.61
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[(E)-3-cyclopropylprop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-cyclopropylprop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The IUPAC name of 3-[(E)-3-cyclopropylprop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (CID 162370146) is 3-[(E)-3-cyclopropylprop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.
What is the SMILES notation for 3-[(E)-3-cyclopropylprop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The canonical SMILES for 3-[(E)-3-cyclopropylprop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is O=C(/C=C/C1CC1)C1C(=O)NC2CCCCC2C1c1ccccc1.
What is the InChIKey of 3-[(E)-3-cyclopropylprop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The InChIKey is JWPZZMFUFKVDBC-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H25NO2/c23-18(13-12-14-10-11-14)20-19(15-6-2-1-3-7-15)16-8-4-5-9-17(16)22-21(20)24/h1-3,6-7,12-14,16-17,19-20H,4-5,8-11H2,(H,22,24)/b13-12+.
What are the key properties of 3-[(E)-3-cyclopropylprop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
3-[(E)-3-cyclopropylprop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one has a molecular weight of 323.44 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-cyclopropylprop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is sourced from PubChem (CID 162370146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).