methyl 5-(4-methylphenyl)sulfonyl-5'-oxo-1-phenylspiro[3,4-dihydrocyclopenta[c]quinoline-2,2'-pyrrolidine]-3a-carboxylate

C30H28N2O5S — CID 132821748

IUPACmethyl 5-(4-methylphenyl)sulfonyl-5'-oxo-1-phenylspiro[3,4-dihydrocyclopenta[c]quinoline-2,2'-pyrrolidine]-3a-carboxylate
SMILESCOC(=O)C12CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3C1=C(c1ccccc1)C1(CCC(=O)N1)C2
InChIInChI=1S/C30H28N2O5S/c1-20-12-14-22(15-13-20)38(35,36)32-19-29(28(34)37-2)18-30(17-16-25(33)31-30)26(21-8-4-3-5-9-21)27(29)23-10-6-7-11-24(23)32/h3-15H,16-19H2,1-2H3,(H,31,33)
InChIKeyZOKNURILXPMVKF-UHFFFAOYSA-N
MW528.63 g/mol
LogP4.33
Rot. Bonds4

About methyl 5-(4-methylphenyl)sulfonyl-5'-oxo-1-phenylspiro[3,4-dihydrocyclopenta[c]quinoline-2,2'-pyrrolidine]-3a-carboxylate

methyl 5-(4-methylphenyl)sulfonyl-5'-oxo-1-phenylspiro[3,4-dihydrocyclopenta[c]quinoline-2,2'-pyrrolidine]-3a-carboxylate (PubChem CID 132821748) has the molecular formula C30H28N2O5S and a molecular weight of 528.63 g/mol. Its IUPAC name is methyl 5-(4-methylphenyl)sulfonyl-5'-oxo-1-phenylspiro[3,4-dihydrocyclopenta[c]quinoline-2,2'-pyrrolidine]-3a-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-methylphenyl)sulfonyl-5'-oxo-1-phenylspiro[3,4-dihydrocyclopenta[c]quinoline-2,2'-pyrrolidine]-3a-carboxylate
PubChem CID132821748
Molecular FormulaC30H28N2O5S
Molecular Weight528.63 g/mol
Exact Mass528.17
IUPAC Namemethyl 5-(4-methylphenyl)sulfonyl-5'-oxo-1-phenylspiro[3,4-dihydrocyclopenta[c]quinoline-2,2'-pyrrolidine]-3a-carboxylate
SMILESCOC(=O)C12CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3C1=C(c1ccccc1)C1(CCC(=O)N1)C2
InChIInChI=1S/C30H28N2O5S/c1-20-12-14-22(15-13-20)38(35,36)32-19-29(28(34)37-2)18-30(17-16-25(33)31-30)26(21-8-4-3-5-9-21)27(29)23-10-6-7-11-24(23)32/h3-15H,16-19H2,1-2H3,(H,31,33)
InChIKeyZOKNURILXPMVKF-UHFFFAOYSA-N
XLogP4.33
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2Z)-2-[(3R)-3-ethenyl-3-methyl-1-(4-methylphenyl)sulfonyl-2H-quinolin-4-ylidene]acetate
CID 11749870
dimethyl 5-(4-methylphenyl)sulfonyl-3-phenyl-4,9b-dihydro-1H-cyclopenta[c]quinoline-2,2-dicarboxylate
CID 135069160
(4Z)-4-(hydroxymethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one
CID 44723400
methyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate
CID 12025292
(2E)-2-[4,4-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
CID 18324689
1-(4-methylphenyl)sulfonyl-3-phenyl-2H-quinoline
CID 175302706
methyl 4-[5-(4-methylphenyl)sulfonyl-1,4-dihydropyrazolo[4,5-c]quinolin-3-yl]benzoate
CID 134852454
3-(difluoromethylidene)-1-(4-methylphenyl)sulfonyl-2H-indole
CID 101186330
methyl (3S,12S,13S)-12-hydroxy-5-(4-methylphenyl)sulfonyl-13-phenyl-5-azahexacyclo[15.3.1.115,19.01,14.03,12.06,11]docosa-6,8,10-triene-3-carboxylate
CID 138963192
1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-6,1-benzoxazonin-7-one
CID 102529621
2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one
CID 11472135
5-(4-methylphenyl)sulfonyl-2,4-dihydropyrazolo[4,3-c]quinoline-3-carboxylic acid
CID 68974373

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-methylphenyl)sulfonyl-5'-oxo-1-phenylspiro[3,4-dihydrocyclopenta[c]quinoline-2,2'-pyrrolidine]-3a-carboxylate?
The IUPAC name of methyl 5-(4-methylphenyl)sulfonyl-5'-oxo-1-phenylspiro[3,4-dihydrocyclopenta[c]quinoline-2,2'-pyrrolidine]-3a-carboxylate (CID 132821748) is methyl 5-(4-methylphenyl)sulfonyl-5'-oxo-1-phenylspiro[3,4-dihydrocyclopenta[c]quinoline-2,2'-pyrrolidine]-3a-carboxylate.
What is the SMILES notation for methyl 5-(4-methylphenyl)sulfonyl-5'-oxo-1-phenylspiro[3,4-dihydrocyclopenta[c]quinoline-2,2'-pyrrolidine]-3a-carboxylate?
The canonical SMILES for methyl 5-(4-methylphenyl)sulfonyl-5'-oxo-1-phenylspiro[3,4-dihydrocyclopenta[c]quinoline-2,2'-pyrrolidine]-3a-carboxylate is COC(=O)C12CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3C1=C(c1ccccc1)C1(CCC(=O)N1)C2.
What is the InChIKey of methyl 5-(4-methylphenyl)sulfonyl-5'-oxo-1-phenylspiro[3,4-dihydrocyclopenta[c]quinoline-2,2'-pyrrolidine]-3a-carboxylate?
The InChIKey is ZOKNURILXPMVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O5S/c1-20-12-14-22(15-13-20)38(35,36)32-19-29(28(34)37-2)18-30(17-16-25(33)31-30)26(21-8-4-3-5-9-21)27(29)23-10-6-7-11-24(23)32/h3-15H,16-19H2,1-2H3,(H,31,33).
What are the key properties of methyl 5-(4-methylphenyl)sulfonyl-5'-oxo-1-phenylspiro[3,4-dihydrocyclopenta[c]quinoline-2,2'-pyrrolidine]-3a-carboxylate?
methyl 5-(4-methylphenyl)sulfonyl-5'-oxo-1-phenylspiro[3,4-dihydrocyclopenta[c]quinoline-2,2'-pyrrolidine]-3a-carboxylate has a molecular weight of 528.63 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-methylphenyl)sulfonyl-5'-oxo-1-phenylspiro[3,4-dihydrocyclopenta[c]quinoline-2,2'-pyrrolidine]-3a-carboxylate is sourced from PubChem (CID 132821748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).