N-[2-methyl-1-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-3-yl]propan-2-yl]-4-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-9-yl]benzenesulfonamide

C70H54F3N7O7S — CID 123620900

IUPACN-[2-methyl-1-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-3-yl]propan-2-yl]-4-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-9-yl]benzenesulfonamide
SMILESC=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6ccc(S(=O)(=O)NC(C)(C)Cc7cc8cnc9ccc(-c%10ccc(COc%11cccc(C(F)(F)F)c%11)cc%10)cc9c8n(-c8ccc9c(c8)N(C(=O)C=C)CC9)c7=O)cc6)cc5c43)cc21
InChIInChI=1S/C70H54F3N7O7S/c1-5-63(81)77-30-28-45-14-21-53(36-61(45)77)79-65(83)27-20-49-39-74-59-25-19-48(33-57(59)66(49)79)44-16-23-56(24-17-44)88(85,86)76-69(3,4)38-50-32-51-40-75-60-26-18-47(43-12-10-42(11-13-43)41-87-55-9-7-8-52(35-55)70(71,72)73)34-58(60)67(51)80(68(50)84)54-22-15-46-29-31-78(62(46)37-54)64(82)6-2/h5-27,32-37,39-40,76H,1-2,28-31,38,41H2,3-4H3
InChIKeyJCBAMKOTROIYKG-UHFFFAOYSA-N
MW1194.31 g/mol
LogP12.77
Rot. Bonds14

About N-[2-methyl-1-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-3-yl]propan-2-yl]-4-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-9-yl]benzenesulfonamide

N-[2-methyl-1-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-3-yl]propan-2-yl]-4-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-9-yl]benzenesulfonamide (PubChem CID 123620900) has the molecular formula C70H54F3N7O7S and a molecular weight of 1194.31 g/mol. Its IUPAC name is N-[2-methyl-1-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-3-yl]propan-2-yl]-4-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-9-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-methyl-1-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-3-yl]propan-2-yl]-4-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-9-yl]benzenesulfonamide
PubChem CID123620900
Molecular FormulaC70H54F3N7O7S
Molecular Weight1194.31 g/mol
Exact Mass1193.38
IUPAC NameN-[2-methyl-1-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-3-yl]propan-2-yl]-4-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-9-yl]benzenesulfonamide
SMILESC=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6ccc(S(=O)(=O)NC(C)(C)Cc7cc8cnc9ccc(-c%10ccc(COc%11cccc(C(F)(F)F)c%11)cc%10)cc9c8n(-c8ccc9c(c8)N(C(=O)C=C)CC9)c7=O)cc6)cc5c43)cc21
InChIInChI=1S/C70H54F3N7O7S/c1-5-63(81)77-30-28-45-14-21-53(36-61(45)77)79-65(83)27-20-49-39-74-59-25-19-48(33-57(59)66(49)79)44-16-23-56(24-17-44)88(85,86)76-69(3,4)38-50-32-51-40-75-60-26-18-47(43-12-10-42(11-13-43)41-87-55-9-7-8-52(35-55)70(71,72)73)34-58(60)67(51)80(68(50)84)54-22-15-46-29-31-78(62(46)37-54)64(82)6-2/h5-27,32-37,39-40,76H,1-2,28-31,38,41H2,3-4H3
InChIKeyJCBAMKOTROIYKG-UHFFFAOYSA-N
XLogP12.77
TPSA165.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001194.31
LogP ≤ 512.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-[2-methyl-1-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-3-yl]propan-2-yl]-4-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-9-yl]benzenesulfonamide with MolForge

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Related Compounds

1-[3-(buta-1,3-dien-2-ylamino)-4-methylphenyl]-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one;butane
CID 144611338
1-[4-methyl-3-[1-(oxiran-2-yl)prop-2-enylideneamino]phenyl]-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one
CID 123792199
9-methyl-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one
CID 118148085
N-[2-methyl-5-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide;9-(1-methylpyrazol-4-yl)-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one
CID 144611336
9-(2-oxo-1,3-dihydroinden-5-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
CID 164965689
N-methyl-N-[3-(2-oxo-9-phenylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide
CID 118346196
N-[3-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide
CID 155367877
ethane;N-methyl-N-[3-(2-oxo-9-phenylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide
CID 160722009
9-(6-amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
CID 51358113
3-hydroxy-3-[6-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2,3-dihydroindol-1-yl]propanethial
CID 146249423
9-[4-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
CID 155249694
4-[3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-8-yl]benzenesulfonamide
CID 127045644

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-1-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-3-yl]propan-2-yl]-4-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-9-yl]benzenesulfonamide?
The IUPAC name of N-[2-methyl-1-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-3-yl]propan-2-yl]-4-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-9-yl]benzenesulfonamide (CID 123620900) is N-[2-methyl-1-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-3-yl]propan-2-yl]-4-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-9-yl]benzenesulfonamide.
What is the SMILES notation for N-[2-methyl-1-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-3-yl]propan-2-yl]-4-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-9-yl]benzenesulfonamide?
The canonical SMILES for N-[2-methyl-1-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-3-yl]propan-2-yl]-4-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-9-yl]benzenesulfonamide is C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6ccc(S(=O)(=O)NC(C)(C)Cc7cc8cnc9ccc(-c%10ccc(COc%11cccc(C(F)(F)F)c%11)cc%10)cc9c8n(-c8ccc9c(c8)N(C(=O)C=C)CC9)c7=O)cc6)cc5c43)cc21.
What is the InChIKey of N-[2-methyl-1-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-3-yl]propan-2-yl]-4-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-9-yl]benzenesulfonamide?
The InChIKey is JCBAMKOTROIYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H54F3N7O7S/c1-5-63(81)77-30-28-45-14-21-53(36-61(45)77)79-65(83)27-20-49-39-74-59-25-19-48(33-57(59)66(49)79)44-16-23-56(24-17-44)88(85,86)76-69(3,4)38-50-32-51-40-75-60-26-18-47(43-12-10-42(11-13-43)41-87-55-9-7-8-52(35-55)70(71,72)73)34-58(60)67(51)80(68(50)84)54-22-15-46-29-31-78(62(46)37-54)64(82)6-2/h5-27,32-37,39-40,76H,1-2,28-31,38,41H2,3-4H3.
What are the key properties of N-[2-methyl-1-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-3-yl]propan-2-yl]-4-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-9-yl]benzenesulfonamide?
N-[2-methyl-1-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-3-yl]propan-2-yl]-4-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-9-yl]benzenesulfonamide has a molecular weight of 1194.31 g/mol, XLogP of 12.77, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-1-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-3-yl]propan-2-yl]-4-[2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-9-yl]benzenesulfonamide is sourced from PubChem (CID 123620900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).