(7aR,10aR)-4-but-3-enyl-10-methylidene-2,6,7,7a,8,9-hexahydro-1H-cyclopenta[e]quinolin-3-one

C17H23NO — CID 102158209

IUPAC(7aR,10aR)-4-but-3-enyl-10-methylidene-2,6,7,7a,8,9-hexahydro-1H-cyclopenta[e]quinolin-3-one
SMILESC=CCCN1C(=O)CC[C@]23C(=C)CC[C@H]2CCC=C13
InChIInChI=1S/C17H23NO/c1-3-4-12-18-15-7-5-6-14-9-8-13(2)17(14,15)11-10-16(18)19/h3,7,14H,1-2,4-6,8-12H2/t14-,17+/m1/s1
InChIKeyQPACQFDUPHXHCD-PBHICJAKSA-N
MW257.38 g/mol
LogP3.82
Rot. Bonds3

About (7aR,10aR)-4-but-3-enyl-10-methylidene-2,6,7,7a,8,9-hexahydro-1H-cyclopenta[e]quinolin-3-one

(7aR,10aR)-4-but-3-enyl-10-methylidene-2,6,7,7a,8,9-hexahydro-1H-cyclopenta[e]quinolin-3-one (PubChem CID 102158209) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is (7aR,10aR)-4-but-3-enyl-10-methylidene-2,6,7,7a,8,9-hexahydro-1H-cyclopenta[e]quinolin-3-one.

Molecular Properties

Compound Name(7aR,10aR)-4-but-3-enyl-10-methylidene-2,6,7,7a,8,9-hexahydro-1H-cyclopenta[e]quinolin-3-one
PubChem CID102158209
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name(7aR,10aR)-4-but-3-enyl-10-methylidene-2,6,7,7a,8,9-hexahydro-1H-cyclopenta[e]quinolin-3-one
SMILESC=CCCN1C(=O)CC[C@]23C(=C)CC[C@H]2CCC=C13
InChIInChI=1S/C17H23NO/c1-3-4-12-18-15-7-5-6-14-9-8-13(2)17(14,15)11-10-16(18)19/h3,7,14H,1-2,4-6,8-12H2/t14-,17+/m1/s1
InChIKeyQPACQFDUPHXHCD-PBHICJAKSA-N
XLogP3.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7aR,10aR)-4-but-3-enyl-10-methylidene-2,6,7,7a,8,9-hexahydro-1H-cyclopenta[e]quinolin-3-one?
The IUPAC name of (7aR,10aR)-4-but-3-enyl-10-methylidene-2,6,7,7a,8,9-hexahydro-1H-cyclopenta[e]quinolin-3-one (CID 102158209) is (7aR,10aR)-4-but-3-enyl-10-methylidene-2,6,7,7a,8,9-hexahydro-1H-cyclopenta[e]quinolin-3-one.
What is the SMILES notation for (7aR,10aR)-4-but-3-enyl-10-methylidene-2,6,7,7a,8,9-hexahydro-1H-cyclopenta[e]quinolin-3-one?
The canonical SMILES for (7aR,10aR)-4-but-3-enyl-10-methylidene-2,6,7,7a,8,9-hexahydro-1H-cyclopenta[e]quinolin-3-one is C=CCCN1C(=O)CC[C@]23C(=C)CC[C@H]2CCC=C13.
What is the InChIKey of (7aR,10aR)-4-but-3-enyl-10-methylidene-2,6,7,7a,8,9-hexahydro-1H-cyclopenta[e]quinolin-3-one?
The InChIKey is QPACQFDUPHXHCD-PBHICJAKSA-N. The full InChI is InChI=1S/C17H23NO/c1-3-4-12-18-15-7-5-6-14-9-8-13(2)17(14,15)11-10-16(18)19/h3,7,14H,1-2,4-6,8-12H2/t14-,17+/m1/s1.
What are the key properties of (7aR,10aR)-4-but-3-enyl-10-methylidene-2,6,7,7a,8,9-hexahydro-1H-cyclopenta[e]quinolin-3-one?
(7aR,10aR)-4-but-3-enyl-10-methylidene-2,6,7,7a,8,9-hexahydro-1H-cyclopenta[e]quinolin-3-one has a molecular weight of 257.38 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR,10aR)-4-but-3-enyl-10-methylidene-2,6,7,7a,8,9-hexahydro-1H-cyclopenta[e]quinolin-3-one is sourced from PubChem (CID 102158209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).