1-benzyl-7-(dimethylaminomethylidene)-3,4,4a,5,8,8a-hexahydro-2H-quinolin-6-one

C19H26N2O — CID 70585087

IUPAC1-benzyl-7-(dimethylaminomethylidene)-3,4,4a,5,8,8a-hexahydro-2H-quinolin-6-one
SMILESCN(C)C=C1CC2C(CCCN2Cc2ccccc2)CC1=O
InChIInChI=1S/C19H26N2O/c1-20(2)14-17-11-18-16(12-19(17)22)9-6-10-21(18)13-15-7-4-3-5-8-15/h3-5,7-8,14,16,18H,6,9-13H2,1-2H3
InChIKeyCIJXSRYYYROSTK-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.08
Rot. Bonds3

About 1-benzyl-7-(dimethylaminomethylidene)-3,4,4a,5,8,8a-hexahydro-2H-quinolin-6-one

1-benzyl-7-(dimethylaminomethylidene)-3,4,4a,5,8,8a-hexahydro-2H-quinolin-6-one (PubChem CID 70585087) has the molecular formula C19H26N2O and a molecular weight of 298.43 g/mol. Its IUPAC name is 1-benzyl-7-(dimethylaminomethylidene)-3,4,4a,5,8,8a-hexahydro-2H-quinolin-6-one.

Molecular Properties

Compound Name1-benzyl-7-(dimethylaminomethylidene)-3,4,4a,5,8,8a-hexahydro-2H-quinolin-6-one
PubChem CID70585087
Molecular FormulaC19H26N2O
Molecular Weight298.43 g/mol
Exact Mass298.20
IUPAC Name1-benzyl-7-(dimethylaminomethylidene)-3,4,4a,5,8,8a-hexahydro-2H-quinolin-6-one
SMILESCN(C)C=C1CC2C(CCCN2Cc2ccccc2)CC1=O
InChIInChI=1S/C19H26N2O/c1-20(2)14-17-11-18-16(12-19(17)22)9-6-10-21(18)13-15-7-4-3-5-8-15/h3-5,7-8,14,16,18H,6,9-13H2,1-2H3
InChIKeyCIJXSRYYYROSTK-UHFFFAOYSA-N
XLogP3.08
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-benzyl-7-(dimethylaminomethylidene)-3,4,4a,5,8,8a-hexahydro-2H-quinolin-6-one with MolForge

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Related Compounds

3-[(3S,4aR,8aR)-1-benzyl-7-(dimethylaminomethylidene)-6-oxo-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea
CID 118483961
1-benzyl-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepin-7-one
CID 83488594
(3Z)-1-benzyl-3-(dimethylaminomethylidene)piperidin-4-one
CID 28742102
(1S,5R)-2-benzyl-9-ethyl-2-azabicyclo[3.3.1]nonan-7-one
CID 134834962
1-benzyl-3,4,4a,5,6,7a-hexahydro-2H-cyclopenta[b]pyridin-7-one
CID 83823768
4-(1-benzylpyrrolidin-2-yl)piperidine
CID 82385405
2-[(3R,4aR,8aR)-7-(dimethylaminomethylidene)-6-oxo-1-propyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-N-benzyl-N-[2-(dimethylamino)ethyl]acetamide
CID 159760014
N-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,6,8,8a-octahydroquinolin-7-ylidene]hydroxylamine
CID 86739741
1-benzyl-6-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 169238777
(3aR,9aR)-1-benzyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole
CID 54235385
(4aS,9aR)-1-benzyl-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-6-one
CID 178143548
1-benzyl-N-methylpyrrolidin-2-amine;hydrochloride
CID 172758906

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-(dimethylaminomethylidene)-3,4,4a,5,8,8a-hexahydro-2H-quinolin-6-one?
The IUPAC name of 1-benzyl-7-(dimethylaminomethylidene)-3,4,4a,5,8,8a-hexahydro-2H-quinolin-6-one (CID 70585087) is 1-benzyl-7-(dimethylaminomethylidene)-3,4,4a,5,8,8a-hexahydro-2H-quinolin-6-one.
What is the SMILES notation for 1-benzyl-7-(dimethylaminomethylidene)-3,4,4a,5,8,8a-hexahydro-2H-quinolin-6-one?
The canonical SMILES for 1-benzyl-7-(dimethylaminomethylidene)-3,4,4a,5,8,8a-hexahydro-2H-quinolin-6-one is CN(C)C=C1CC2C(CCCN2Cc2ccccc2)CC1=O.
What is the InChIKey of 1-benzyl-7-(dimethylaminomethylidene)-3,4,4a,5,8,8a-hexahydro-2H-quinolin-6-one?
The InChIKey is CIJXSRYYYROSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O/c1-20(2)14-17-11-18-16(12-19(17)22)9-6-10-21(18)13-15-7-4-3-5-8-15/h3-5,7-8,14,16,18H,6,9-13H2,1-2H3.
What are the key properties of 1-benzyl-7-(dimethylaminomethylidene)-3,4,4a,5,8,8a-hexahydro-2H-quinolin-6-one?
1-benzyl-7-(dimethylaminomethylidene)-3,4,4a,5,8,8a-hexahydro-2H-quinolin-6-one has a molecular weight of 298.43 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-(dimethylaminomethylidene)-3,4,4a,5,8,8a-hexahydro-2H-quinolin-6-one is sourced from PubChem (CID 70585087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).