(4S)-3-ethenyl-4-ethyl-2-(methylideneamino)-4-phenylspiro[6,8-dihydro-1H-quinoline-7,1'-cyclobutane]-5-one;molecular hydrogen

C23H28N2O — CID 176568793

IUPAC(4S)-3-ethenyl-4-ethyl-2-(methylideneamino)-4-phenylspiro[6,8-dihydro-1H-quinoline-7,1'-cyclobutane]-5-one;molecular hydrogen
SMILESC=CC1=C(N=C)NC2=C(C(=O)CC3(CCC3)C2)[C@@]1(CC)c1ccccc1.[H][H]
InChIInChI=1S/C23H26N2O.H2/c1-4-17-21(24-3)25-18-14-22(12-9-13-22)15-19(26)20(18)23(17,5-2)16-10-7-6-8-11-16;/h4,6-8,10-11,25H,1,3,5,9,12-15H2,2H3;1H/t23-;/m0./s1
InChIKeyGJBZCEDSUAKKNV-BQAIUKQQSA-N
MW348.49 g/mol
LogP5.07
Rot. Bonds4

About (4S)-3-ethenyl-4-ethyl-2-(methylideneamino)-4-phenylspiro[6,8-dihydro-1H-quinoline-7,1'-cyclobutane]-5-one;molecular hydrogen

(4S)-3-ethenyl-4-ethyl-2-(methylideneamino)-4-phenylspiro[6,8-dihydro-1H-quinoline-7,1'-cyclobutane]-5-one;molecular hydrogen (PubChem CID 176568793) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is (4S)-3-ethenyl-4-ethyl-2-(methylideneamino)-4-phenylspiro[6,8-dihydro-1H-quinoline-7,1'-cyclobutane]-5-one;molecular hydrogen.

Molecular Properties

Compound Name(4S)-3-ethenyl-4-ethyl-2-(methylideneamino)-4-phenylspiro[6,8-dihydro-1H-quinoline-7,1'-cyclobutane]-5-one;molecular hydrogen
PubChem CID176568793
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name(4S)-3-ethenyl-4-ethyl-2-(methylideneamino)-4-phenylspiro[6,8-dihydro-1H-quinoline-7,1'-cyclobutane]-5-one;molecular hydrogen
SMILESC=CC1=C(N=C)NC2=C(C(=O)CC3(CCC3)C2)[C@@]1(CC)c1ccccc1.[H][H]
InChIInChI=1S/C23H26N2O.H2/c1-4-17-21(24-3)25-18-14-22(12-9-13-22)15-19(26)20(18)23(17,5-2)16-10-7-6-8-11-16;/h4,6-8,10-11,25H,1,3,5,9,12-15H2,2H3;1H/t23-;/m0./s1
InChIKeyGJBZCEDSUAKKNV-BQAIUKQQSA-N
XLogP5.07
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(9S)-9-ethyl-9-phenylspiro[5,7-dihydro-4H-[1,3]thiazolo[4,5-b]quinoline-6,1'-cyclopentane]-8-one
CID 153253277
(9R)-9-ethyl-9-phenylspiro[5,7-dihydro-4H-[1,3]thiazolo[4,5-b]quinoline-6,1'-cyclohexane]-8-one
CID 148904685
(4S)-4-ethyl-7,7-dimethyl-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 136980453
9-ethyl-9-phenylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-6,1'-cyclopropane]-8-one
CID 159407501
5-ethyl-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033297
2-phenyl-2-prop-2-enylindene-1,3-dione
CID 5121496
1,4-dioxane;bis(5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione)
CID 139042175
tetrakis(1,4-dioxane);tetrakis(5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione)
CID 139042176
4-ethyl-4-phenylpiperidine;formamide
CID 143792302
3-methyl-4-phenyl-4-prop-2-enyl-1,2-oxazol-5-one
CID 102228138
spiro[2,4-dihydronaphthalene-3,1'-cyclopentane]-1-one
CID 176640105
4-ethyl-4-phenylcyclohexan-1-one
CID 71029419

Frequently Asked Questions

What is the IUPAC name of (4S)-3-ethenyl-4-ethyl-2-(methylideneamino)-4-phenylspiro[6,8-dihydro-1H-quinoline-7,1'-cyclobutane]-5-one;molecular hydrogen?
The IUPAC name of (4S)-3-ethenyl-4-ethyl-2-(methylideneamino)-4-phenylspiro[6,8-dihydro-1H-quinoline-7,1'-cyclobutane]-5-one;molecular hydrogen (CID 176568793) is (4S)-3-ethenyl-4-ethyl-2-(methylideneamino)-4-phenylspiro[6,8-dihydro-1H-quinoline-7,1'-cyclobutane]-5-one;molecular hydrogen.
What is the SMILES notation for (4S)-3-ethenyl-4-ethyl-2-(methylideneamino)-4-phenylspiro[6,8-dihydro-1H-quinoline-7,1'-cyclobutane]-5-one;molecular hydrogen?
The canonical SMILES for (4S)-3-ethenyl-4-ethyl-2-(methylideneamino)-4-phenylspiro[6,8-dihydro-1H-quinoline-7,1'-cyclobutane]-5-one;molecular hydrogen is C=CC1=C(N=C)NC2=C(C(=O)CC3(CCC3)C2)[C@@]1(CC)c1ccccc1.[H][H].
What is the InChIKey of (4S)-3-ethenyl-4-ethyl-2-(methylideneamino)-4-phenylspiro[6,8-dihydro-1H-quinoline-7,1'-cyclobutane]-5-one;molecular hydrogen?
The InChIKey is GJBZCEDSUAKKNV-BQAIUKQQSA-N. The full InChI is InChI=1S/C23H26N2O.H2/c1-4-17-21(24-3)25-18-14-22(12-9-13-22)15-19(26)20(18)23(17,5-2)16-10-7-6-8-11-16;/h4,6-8,10-11,25H,1,3,5,9,12-15H2,2H3;1H/t23-;/m0./s1.
What are the key properties of (4S)-3-ethenyl-4-ethyl-2-(methylideneamino)-4-phenylspiro[6,8-dihydro-1H-quinoline-7,1'-cyclobutane]-5-one;molecular hydrogen?
(4S)-3-ethenyl-4-ethyl-2-(methylideneamino)-4-phenylspiro[6,8-dihydro-1H-quinoline-7,1'-cyclobutane]-5-one;molecular hydrogen has a molecular weight of 348.49 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-ethenyl-4-ethyl-2-(methylideneamino)-4-phenylspiro[6,8-dihydro-1H-quinoline-7,1'-cyclobutane]-5-one;molecular hydrogen is sourced from PubChem (CID 176568793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).