(2S)-1-acetylpyrrolidine-2-carboxamide;(5S,7R)-2,2-dioxo-2λ6-thia-3,16-diazatricyclo[15.4.0.05,7]henicosa-1(21),17,19-triene-4,15-dione;7-methoxy-2-phenyl-1H-quinolin-4-one

C41H49N5O8S — CID 143643351

IUPAC(2S)-1-acetylpyrrolidine-2-carboxamide;(5S,7R)-2,2-dioxo-2λ6-thia-3,16-diazatricyclo[15.4.0.05,7]henicosa-1(21),17,19-triene-4,15-dione;7-methoxy-2-phenyl-1H-quinolin-4-one
SMILESCC(=O)N1CCC[C@H]1C(N)=O.COc1ccc2c(=O)cc(-c3ccccc3)[nH]c2c1.O=C1CCCCCCC[C@@H]2C[C@@H]2C(=O)NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C18H24N2O4S.C16H13NO2.C7H12N2O2/c21-17-11-5-3-1-2-4-8-13-12-14(13)18(22)20-25(23,24)16-10-7-6-9-15(16)19-17;1-19-12-7-8-13-15(9-12)17-14(10-16(13)18)11-5-3-2-4-6-11;1-5(10)9-4-2-3-6(9)7(8)11/h6-7,9-10,13-14H,1-5,8,11-12H2,(H,19,21)(H,20,22);2-10H,1H3,(H,17,18);6H,2-4H2,1H3,(H2,8,11)/t13-,14+;;6-/m1.0/s1
InChIKeyKAWODPPYBROWAI-IOFVTTQMSA-N
MW771.94 g/mol
LogP5.50
Rot. Bonds3

About (2S)-1-acetylpyrrolidine-2-carboxamide;(5S,7R)-2,2-dioxo-2λ6-thia-3,16-diazatricyclo[15.4.0.05,7]henicosa-1(21),17,19-triene-4,15-dione;7-methoxy-2-phenyl-1H-quinolin-4-one

(2S)-1-acetylpyrrolidine-2-carboxamide;(5S,7R)-2,2-dioxo-2λ6-thia-3,16-diazatricyclo[15.4.0.05,7]henicosa-1(21),17,19-triene-4,15-dione;7-methoxy-2-phenyl-1H-quinolin-4-one (PubChem CID 143643351) has the molecular formula C41H49N5O8S and a molecular weight of 771.94 g/mol. Its IUPAC name is (2S)-1-acetylpyrrolidine-2-carboxamide;(5S,7R)-2,2-dioxo-2λ6-thia-3,16-diazatricyclo[15.4.0.05,7]henicosa-1(21),17,19-triene-4,15-dione;7-methoxy-2-phenyl-1H-quinolin-4-one.

Molecular Properties

Compound Name(2S)-1-acetylpyrrolidine-2-carboxamide;(5S,7R)-2,2-dioxo-2λ6-thia-3,16-diazatricyclo[15.4.0.05,7]henicosa-1(21),17,19-triene-4,15-dione;7-methoxy-2-phenyl-1H-quinolin-4-one
PubChem CID143643351
Molecular FormulaC41H49N5O8S
Molecular Weight771.94 g/mol
Exact Mass771.33
IUPAC Name(2S)-1-acetylpyrrolidine-2-carboxamide;(5S,7R)-2,2-dioxo-2λ6-thia-3,16-diazatricyclo[15.4.0.05,7]henicosa-1(21),17,19-triene-4,15-dione;7-methoxy-2-phenyl-1H-quinolin-4-one
SMILESCC(=O)N1CCC[C@H]1C(N)=O.COc1ccc2c(=O)cc(-c3ccccc3)[nH]c2c1.O=C1CCCCCCC[C@@H]2C[C@@H]2C(=O)NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C18H24N2O4S.C16H13NO2.C7H12N2O2/c21-17-11-5-3-1-2-4-8-13-12-14(13)18(22)20-25(23,24)16-10-7-6-9-15(16)19-17;1-19-12-7-8-13-15(9-12)17-14(10-16(13)18)11-5-3-2-4-6-11;1-5(10)9-4-2-3-6(9)7(8)11/h6-7,9-10,13-14H,1-5,8,11-12H2,(H,19,21)(H,20,22);2-10H,1H3,(H,17,18);6H,2-4H2,1H3,(H2,8,11)/t13-,14+;;6-/m1.0/s1
InChIKeyKAWODPPYBROWAI-IOFVTTQMSA-N
XLogP5.50
TPSA197.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.94
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-1-acetylpyrrolidine-2-carboxamide;(5S,7R)-2,2-dioxo-2λ6-thia-3,16-diazatricyclo[15.4.0.05,7]henicosa-1(21),17,19-triene-4,15-dione;7-methoxy-2-phenyl-1H-quinolin-4-one with MolForge

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Related Compounds

1-acetylpyrrolidine-2-carboxamide;7-methoxy-2-phenyl-1H-quinolin-4-one;molecular hydrogen;(2S)-2-[(Z)-7-(2-sulfanylphenoxy)hept-1-enyl]cyclopropane-1-carboxamide;dihydrate
CID 143643326
1-acetyl-N-[1-carbamoyl-2-[(Z)-7-(2-sulfanylanilino)hept-1-enyl]cyclopropyl]pyrrolidine-2-carboxamide;7-methoxy-2-phenyl-1H-quinolin-4-one
CID 143643457
7-methoxy-2-phenyl-1H-quinolin-4-one;methyl 2-[(Z,8S)-8-amino-9-(2-carbamoylpyrrolidin-1-yl)-9-oxonon-1-enyl]cyclopropane-1-carboxylate
CID 143897617
tert-butyl N-[(3S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-methyl-1-oxohexan-3-yl]carbamate;(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one;7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one
CID 143643353
(2S,4R)-1-acetyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[(5R)-2,2,4,14-tetraoxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),16,18-trien-5-yl]pyrrolidine-2-carboxamide
CID 70861138
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
(2S,4R)-1-acetyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[(5R,7R,8E)-2,2,4,15-tetraoxo-2λ6-thia-3,16-diazatricyclo[15.4.0.05,7]henicosa-1(21),8,17,19-tetraen-5-yl]pyrrolidine-2-carboxamide
CID 173295548
7-methoxy-2-phenyl-1H-quinolin-4-one;(2S)-1-[(Z,2S)-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[3-(trifluoromethyl)anilino]non-8-enoyl]pyrrolidine-2-carboxamide
CID 143897778
ethyl (Z)-2-amino-10-[(2-formylpyrrolidine-1-carbonyl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2,3-dimethyldec-4-enoate;7-methoxy-2-phenyl-1H-quinolin-4-one
CID 143084821
(2S)-1-(4-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 110867482
cyclopentyl N-ethylcarbamate;[(1S)-2-ethenyl-1-formamidocyclopropyl]-ethylphosphinic acid;7-methoxy-2-phenyl-1H-quinolin-4-one;2-methylpropane;2-methylpyrrolidine-1-carbaldehyde
CID 143750348
(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one;(2S)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 143643722

Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetylpyrrolidine-2-carboxamide;(5S,7R)-2,2-dioxo-2λ6-thia-3,16-diazatricyclo[15.4.0.05,7]henicosa-1(21),17,19-triene-4,15-dione;7-methoxy-2-phenyl-1H-quinolin-4-one?
The IUPAC name of (2S)-1-acetylpyrrolidine-2-carboxamide;(5S,7R)-2,2-dioxo-2λ6-thia-3,16-diazatricyclo[15.4.0.05,7]henicosa-1(21),17,19-triene-4,15-dione;7-methoxy-2-phenyl-1H-quinolin-4-one (CID 143643351) is (2S)-1-acetylpyrrolidine-2-carboxamide;(5S,7R)-2,2-dioxo-2λ6-thia-3,16-diazatricyclo[15.4.0.05,7]henicosa-1(21),17,19-triene-4,15-dione;7-methoxy-2-phenyl-1H-quinolin-4-one.
What is the SMILES notation for (2S)-1-acetylpyrrolidine-2-carboxamide;(5S,7R)-2,2-dioxo-2λ6-thia-3,16-diazatricyclo[15.4.0.05,7]henicosa-1(21),17,19-triene-4,15-dione;7-methoxy-2-phenyl-1H-quinolin-4-one?
The canonical SMILES for (2S)-1-acetylpyrrolidine-2-carboxamide;(5S,7R)-2,2-dioxo-2λ6-thia-3,16-diazatricyclo[15.4.0.05,7]henicosa-1(21),17,19-triene-4,15-dione;7-methoxy-2-phenyl-1H-quinolin-4-one is CC(=O)N1CCC[C@H]1C(N)=O.COc1ccc2c(=O)cc(-c3ccccc3)[nH]c2c1.O=C1CCCCCCC[C@@H]2C[C@@H]2C(=O)NS(=O)(=O)c2ccccc2N1.
What is the InChIKey of (2S)-1-acetylpyrrolidine-2-carboxamide;(5S,7R)-2,2-dioxo-2λ6-thia-3,16-diazatricyclo[15.4.0.05,7]henicosa-1(21),17,19-triene-4,15-dione;7-methoxy-2-phenyl-1H-quinolin-4-one?
The InChIKey is KAWODPPYBROWAI-IOFVTTQMSA-N. The full InChI is InChI=1S/C18H24N2O4S.C16H13NO2.C7H12N2O2/c21-17-11-5-3-1-2-4-8-13-12-14(13)18(22)20-25(23,24)16-10-7-6-9-15(16)19-17;1-19-12-7-8-13-15(9-12)17-14(10-16(13)18)11-5-3-2-4-6-11;1-5(10)9-4-2-3-6(9)7(8)11/h6-7,9-10,13-14H,1-5,8,11-12H2,(H,19,21)(H,20,22);2-10H,1H3,(H,17,18);6H,2-4H2,1H3,(H2,8,11)/t13-,14+;;6-/m1.0/s1.
What are the key properties of (2S)-1-acetylpyrrolidine-2-carboxamide;(5S,7R)-2,2-dioxo-2λ6-thia-3,16-diazatricyclo[15.4.0.05,7]henicosa-1(21),17,19-triene-4,15-dione;7-methoxy-2-phenyl-1H-quinolin-4-one?
(2S)-1-acetylpyrrolidine-2-carboxamide;(5S,7R)-2,2-dioxo-2λ6-thia-3,16-diazatricyclo[15.4.0.05,7]henicosa-1(21),17,19-triene-4,15-dione;7-methoxy-2-phenyl-1H-quinolin-4-one has a molecular weight of 771.94 g/mol, XLogP of 5.50, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetylpyrrolidine-2-carboxamide;(5S,7R)-2,2-dioxo-2λ6-thia-3,16-diazatricyclo[15.4.0.05,7]henicosa-1(21),17,19-triene-4,15-dione;7-methoxy-2-phenyl-1H-quinolin-4-one is sourced from PubChem (CID 143643351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).