7-methoxy-2-phenyl-1H-quinolin-4-one;N-methylformamide;1-[(2R)-2-methylpyrrolidin-1-yl]ethanone;(9S,11S,12Z)-6-oxo-6λ4-thia-7,20-diazatetracyclo[17.2.1.05,21.09,11]docosa-1(21),2,4,12,19(22)-pentaen-8-one

C44H53N5O6S — CID 143643318

IUPAC7-methoxy-2-phenyl-1H-quinolin-4-one;N-methylformamide;1-[(2R)-2-methylpyrrolidin-1-yl]ethanone;(9S,11S,12Z)-6-oxo-6λ4-thia-7,20-diazatetracyclo[17.2.1.05,21.09,11]docosa-1(21),2,4,12,19(22)-pentaen-8-one
SMILESCC(=O)N1CCC[C@H]1C.CNC=O.COc1ccc2c(=O)cc(-c3ccccc3)[nH]c2c1.O=C1NS(=O)c2cccc3cc([nH]c23)CCCCC/C=C\[C@@H]2C[C@H]12
InChIInChI=1S/C19H22N2O2S.C16H13NO2.C7H13NO.C2H5NO/c22-19-16-12-13(16)7-4-2-1-3-5-9-15-11-14-8-6-10-17(18(14)20-15)24(23)21-19;1-19-12-7-8-13-15(9-12)17-14(10-16(13)18)11-5-3-2-4-6-11;1-6-4-3-5-8(6)7(2)9;1-3-2-4/h4,6-8,10-11,13,16,20H,1-3,5,9,12H2,(H,21,22);2-10H,1H3,(H,17,18);6H,3-5H2,1-2H3;2H,1H3,(H,3,4)/b7-4-;;;/t13-,16+,24?;;6-;/m1.1./s1
InChIKeyHCTFFMCURWNZKM-XBCBOLQFSA-N
MW780.00 g/mol
LogP7.20
Rot. Bonds3

About 7-methoxy-2-phenyl-1H-quinolin-4-one;N-methylformamide;1-[(2R)-2-methylpyrrolidin-1-yl]ethanone;(9S,11S,12Z)-6-oxo-6λ4-thia-7,20-diazatetracyclo[17.2.1.05,21.09,11]docosa-1(21),2,4,12,19(22)-pentaen-8-one

7-methoxy-2-phenyl-1H-quinolin-4-one;N-methylformamide;1-[(2R)-2-methylpyrrolidin-1-yl]ethanone;(9S,11S,12Z)-6-oxo-6λ4-thia-7,20-diazatetracyclo[17.2.1.05,21.09,11]docosa-1(21),2,4,12,19(22)-pentaen-8-one (PubChem CID 143643318) has the molecular formula C44H53N5O6S and a molecular weight of 780.00 g/mol. Its IUPAC name is 7-methoxy-2-phenyl-1H-quinolin-4-one;N-methylformamide;1-[(2R)-2-methylpyrrolidin-1-yl]ethanone;(9S,11S,12Z)-6-oxo-6λ4-thia-7,20-diazatetracyclo[17.2.1.05,21.09,11]docosa-1(21),2,4,12,19(22)-pentaen-8-one.

Molecular Properties

Compound Name7-methoxy-2-phenyl-1H-quinolin-4-one;N-methylformamide;1-[(2R)-2-methylpyrrolidin-1-yl]ethanone;(9S,11S,12Z)-6-oxo-6λ4-thia-7,20-diazatetracyclo[17.2.1.05,21.09,11]docosa-1(21),2,4,12,19(22)-pentaen-8-one
PubChem CID143643318
Molecular FormulaC44H53N5O6S
Molecular Weight780.00 g/mol
Exact Mass779.37
IUPAC Name7-methoxy-2-phenyl-1H-quinolin-4-one;N-methylformamide;1-[(2R)-2-methylpyrrolidin-1-yl]ethanone;(9S,11S,12Z)-6-oxo-6λ4-thia-7,20-diazatetracyclo[17.2.1.05,21.09,11]docosa-1(21),2,4,12,19(22)-pentaen-8-one
SMILESCC(=O)N1CCC[C@H]1C.CNC=O.COc1ccc2c(=O)cc(-c3ccccc3)[nH]c2c1.O=C1NS(=O)c2cccc3cc([nH]c23)CCCCC/C=C\[C@@H]2C[C@H]12
InChIInChI=1S/C19H22N2O2S.C16H13NO2.C7H13NO.C2H5NO/c22-19-16-12-13(16)7-4-2-1-3-5-9-15-11-14-8-6-10-17(18(14)20-15)24(23)21-19;1-19-12-7-8-13-15(9-12)17-14(10-16(13)18)11-5-3-2-4-6-11;1-6-4-3-5-8(6)7(2)9;1-3-2-4/h4,6-8,10-11,13,16,20H,1-3,5,9,12H2,(H,21,22);2-10H,1H3,(H,17,18);6H,3-5H2,1-2H3;2H,1H3,(H,3,4)/b7-4-;;;/t13-,16+,24?;;6-;/m1.1./s1
InChIKeyHCTFFMCURWNZKM-XBCBOLQFSA-N
XLogP7.20
TPSA153.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.00
LogP ≤ 57.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-methoxy-2-phenyl-1H-quinolin-4-one;N-methylformamide;1-[(2R)-2-methylpyrrolidin-1-yl]ethanone;(9S,11S,12Z)-6-oxo-6λ4-thia-7,20-diazatetracyclo[17.2.1.05,21.09,11]docosa-1(21),2,4,12,19(22)-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-phenyl-1H-quinolin-4-one;N-methylformamide;1-[(2R)-2-methylpyrrolidin-1-yl]ethanone;(9S,11S,12Z)-6-oxo-6λ4-thia-7,20-diazatetracyclo[17.2.1.05,21.09,11]docosa-1(21),2,4,12,19(22)-pentaen-8-one?
The IUPAC name of 7-methoxy-2-phenyl-1H-quinolin-4-one;N-methylformamide;1-[(2R)-2-methylpyrrolidin-1-yl]ethanone;(9S,11S,12Z)-6-oxo-6λ4-thia-7,20-diazatetracyclo[17.2.1.05,21.09,11]docosa-1(21),2,4,12,19(22)-pentaen-8-one (CID 143643318) is 7-methoxy-2-phenyl-1H-quinolin-4-one;N-methylformamide;1-[(2R)-2-methylpyrrolidin-1-yl]ethanone;(9S,11S,12Z)-6-oxo-6λ4-thia-7,20-diazatetracyclo[17.2.1.05,21.09,11]docosa-1(21),2,4,12,19(22)-pentaen-8-one.
What is the SMILES notation for 7-methoxy-2-phenyl-1H-quinolin-4-one;N-methylformamide;1-[(2R)-2-methylpyrrolidin-1-yl]ethanone;(9S,11S,12Z)-6-oxo-6λ4-thia-7,20-diazatetracyclo[17.2.1.05,21.09,11]docosa-1(21),2,4,12,19(22)-pentaen-8-one?
The canonical SMILES for 7-methoxy-2-phenyl-1H-quinolin-4-one;N-methylformamide;1-[(2R)-2-methylpyrrolidin-1-yl]ethanone;(9S,11S,12Z)-6-oxo-6λ4-thia-7,20-diazatetracyclo[17.2.1.05,21.09,11]docosa-1(21),2,4,12,19(22)-pentaen-8-one is CC(=O)N1CCC[C@H]1C.CNC=O.COc1ccc2c(=O)cc(-c3ccccc3)[nH]c2c1.O=C1NS(=O)c2cccc3cc([nH]c23)CCCCC/C=C\[C@@H]2C[C@H]12.
What is the InChIKey of 7-methoxy-2-phenyl-1H-quinolin-4-one;N-methylformamide;1-[(2R)-2-methylpyrrolidin-1-yl]ethanone;(9S,11S,12Z)-6-oxo-6λ4-thia-7,20-diazatetracyclo[17.2.1.05,21.09,11]docosa-1(21),2,4,12,19(22)-pentaen-8-one?
The InChIKey is HCTFFMCURWNZKM-XBCBOLQFSA-N. The full InChI is InChI=1S/C19H22N2O2S.C16H13NO2.C7H13NO.C2H5NO/c22-19-16-12-13(16)7-4-2-1-3-5-9-15-11-14-8-6-10-17(18(14)20-15)24(23)21-19;1-19-12-7-8-13-15(9-12)17-14(10-16(13)18)11-5-3-2-4-6-11;1-6-4-3-5-8(6)7(2)9;1-3-2-4/h4,6-8,10-11,13,16,20H,1-3,5,9,12H2,(H,21,22);2-10H,1H3,(H,17,18);6H,3-5H2,1-2H3;2H,1H3,(H,3,4)/b7-4-;;;/t13-,16+,24?;;6-;/m1.1./s1.
What are the key properties of 7-methoxy-2-phenyl-1H-quinolin-4-one;N-methylformamide;1-[(2R)-2-methylpyrrolidin-1-yl]ethanone;(9S,11S,12Z)-6-oxo-6λ4-thia-7,20-diazatetracyclo[17.2.1.05,21.09,11]docosa-1(21),2,4,12,19(22)-pentaen-8-one?
7-methoxy-2-phenyl-1H-quinolin-4-one;N-methylformamide;1-[(2R)-2-methylpyrrolidin-1-yl]ethanone;(9S,11S,12Z)-6-oxo-6λ4-thia-7,20-diazatetracyclo[17.2.1.05,21.09,11]docosa-1(21),2,4,12,19(22)-pentaen-8-one has a molecular weight of 780.00 g/mol, XLogP of 7.20, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-phenyl-1H-quinolin-4-one;N-methylformamide;1-[(2R)-2-methylpyrrolidin-1-yl]ethanone;(9S,11S,12Z)-6-oxo-6λ4-thia-7,20-diazatetracyclo[17.2.1.05,21.09,11]docosa-1(21),2,4,12,19(22)-pentaen-8-one is sourced from PubChem (CID 143643318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).