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

C53H42N10O4 — CID 144611336

IUPACN-[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
SMILESC=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnn(C)c6)cc5c43)cc21.C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnn(C)c5)cc4c32)ccc1C
InChIInChI=1S/C27H21N5O2.C26H21N5O2/c1-3-25(33)31-11-10-17-4-7-21(13-24(17)31)32-26(34)9-6-19-14-28-23-8-5-18(12-22(23)27(19)32)20-15-29-30(2)16-20;1-4-24(32)29-23-12-20(8-5-16(23)2)31-25(33)10-7-18-13-27-22-9-6-17(11-21(22)26(18)31)19-14-28-30(3)15-19/h3-9,12-16H,1,10-11H2,2H3;4-15H,1H2,2-3H3,(H,29,32)
InChIKeyITFVNOGGAZXYDL-UHFFFAOYSA-N
MW882.98 g/mol
LogP8.39
Rot. Bonds7

About 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

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 (PubChem CID 144611336) has the molecular formula C53H42N10O4 and a molecular weight of 882.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID144611336
Molecular FormulaC53H42N10O4
Molecular Weight882.98 g/mol
Exact Mass882.34
IUPAC NameN-[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
SMILESC=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnn(C)c6)cc5c43)cc21.C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnn(C)c5)cc4c32)ccc1C
InChIInChI=1S/C27H21N5O2.C26H21N5O2/c1-3-25(33)31-11-10-17-4-7-21(13-24(17)31)32-26(34)9-6-19-14-28-23-8-5-18(12-22(23)27(19)32)20-15-29-30(2)16-20;1-4-24(32)29-23-12-20(8-5-16(23)2)31-25(33)10-7-18-13-27-22-9-6-17(11-21(22)26(18)31)19-14-28-30(3)15-19/h3-9,12-16H,1,10-11H2,2H3;4-15H,1H2,2-3H3,(H,29,32)
InChIKeyITFVNOGGAZXYDL-UHFFFAOYSA-N
XLogP8.39
TPSA154.83 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.98
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

9-methyl-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one
CID 118148085
9-[4-(2,2-dimethylpropylsulfonyl)phenyl]-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one
CID 146935338
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
N-[5-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methoxyphenyl]prop-2-enamide
CID 155367891
9-(1-methylpyrazol-4-yl)-1-(1-prop-1-enylindol-6-yl)benzo[h][1,6]naphthyridin-2-one
CID 175548586
N-[3-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide
CID 155367877
N-[3-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide
CID 118346194
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
N-[5-[9-[[3-[9-(isoquinolin-7-ylamino)-1-[4-methyl-3-(prop-2-enoylamino)phenyl]-2-oxobenzo[h][1,6]naphthyridin-4-yl]isoquinolin-6-yl]amino]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide
CID 123929454
N-[2-(difluoromethyl)-5-(2-oxo-9-pyrazol-1-ylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide
CID 129098449
9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one
CID 58524950
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnn(C)c6)cc5c43)cc21.C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnn(C)c5)cc4c32)ccc1C.
What is the InChIKey of 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?
The InChIKey is ITFVNOGGAZXYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O2.C26H21N5O2/c1-3-25(33)31-11-10-17-4-7-21(13-24(17)31)32-26(34)9-6-19-14-28-23-8-5-18(12-22(23)27(19)32)20-15-29-30(2)16-20;1-4-24(32)29-23-12-20(8-5-16(23)2)31-25(33)10-7-18-13-27-22-9-6-17(11-21(22)26(18)31)19-14-28-30(3)15-19/h3-9,12-16H,1,10-11H2,2H3;4-15H,1H2,2-3H3,(H,29,32).
What are the key properties of 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?
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 has a molecular weight of 882.98 g/mol, XLogP of 8.39, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144611336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).