4-cyclopropyl-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(dimethylamino)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-[(dimethylamino)methyl]-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(hydroxymethyl)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(methylamino)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one

C120H121N23O11 — CID 158747776

IUPAC4-cyclopropyl-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(dimethylamino)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-[(dimethylamino)methyl]-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(hydroxymethyl)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(methylamino)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
SMILESC=CC(=O)N1CC(N2Cc3c(CN(C)C)cc(-c4c(C)ccc5[nH]ncc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3c(CO)cc(-c4c(C)ccc5[nH]ncc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3c(NC)cc(-c4c(C)ccc5[nH]ncc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3c(cc(-c4c(C)ccc5[nH]ncc45)cc3C3CC3)C2=O)C1.C=CC(=O)N1CC(N2Cc3c(cc(-c4c(C)ccc5[nH]ncc45)cc3N(C)C)C2=O)C1
InChIInChI=1S/C25H27N5O2.C25H24N4O2.C24H25N5O2.C23H23N5O2.C23H22N4O3/c1-5-23(31)29-12-18(13-29)30-14-21-17(11-28(3)4)8-16(9-19(21)25(30)32)24-15(2)6-7-22-20(24)10-26-27-22;1-3-23(30)28-11-17(12-28)29-13-21-18(15-5-6-15)8-16(9-19(21)25(29)31)24-14(2)4-7-22-20(24)10-26-27-22;1-5-22(30)28-11-16(12-28)29-13-19-17(24(29)31)8-15(9-21(19)27(3)4)23-14(2)6-7-20-18(23)10-25-26-20;1-4-21(29)27-10-15(11-27)28-12-18-16(23(28)30)7-14(8-20(18)24-3)22-13(2)5-6-19-17(22)9-25-26-19;1-3-21(29)26-9-16(10-26)27-11-19-15(12-28)6-14(7-17(19)23(27)30)22-13(2)4-5-20-18(22)8-24-25-20/h5-10,18H,1,11-14H2,2-4H3,(H,26,27);3-4,7-10,15,17H,1,5-6,11-13H2,2H3,(H,26,27);5-10,16H,1,11-13H2,2-4H3,(H,25,26);4-9,15,24H,1,10-12H2,2-3H3,(H,25,26);3-8,16,28H,1,9-12H2,2H3,(H,24,25)
InChIKeyINCBFMCKLMQUME-UHFFFAOYSA-N
MW2061.44 g/mol
LogP14.99
Rot. Bonds21

About 4-cyclopropyl-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(dimethylamino)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-[(dimethylamino)methyl]-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(hydroxymethyl)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(methylamino)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one

4-cyclopropyl-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(dimethylamino)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-[(dimethylamino)methyl]-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(hydroxymethyl)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(methylamino)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one (PubChem CID 158747776) has the molecular formula C120H121N23O11 and a molecular weight of 2061.44 g/mol. Its IUPAC name is 4-cyclopropyl-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(dimethylamino)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-[(dimethylamino)methyl]-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(hydroxymethyl)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(methylamino)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name4-cyclopropyl-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(dimethylamino)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-[(dimethylamino)methyl]-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(hydroxymethyl)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(methylamino)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
PubChem CID158747776
Molecular FormulaC120H121N23O11
Molecular Weight2061.44 g/mol
Exact Mass2059.96
IUPAC Name4-cyclopropyl-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(dimethylamino)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-[(dimethylamino)methyl]-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(hydroxymethyl)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(methylamino)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
SMILESC=CC(=O)N1CC(N2Cc3c(CN(C)C)cc(-c4c(C)ccc5[nH]ncc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3c(CO)cc(-c4c(C)ccc5[nH]ncc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3c(NC)cc(-c4c(C)ccc5[nH]ncc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3c(cc(-c4c(C)ccc5[nH]ncc45)cc3C3CC3)C2=O)C1.C=CC(=O)N1CC(N2Cc3c(cc(-c4c(C)ccc5[nH]ncc45)cc3N(C)C)C2=O)C1
InChIInChI=1S/C25H27N5O2.C25H24N4O2.C24H25N5O2.C23H23N5O2.C23H22N4O3/c1-5-23(31)29-12-18(13-29)30-14-21-17(11-28(3)4)8-16(9-19(21)25(30)32)24-15(2)6-7-22-20(24)10-26-27-22;1-3-23(30)28-11-17(12-28)29-13-21-18(15-5-6-15)8-16(9-19(21)25(29)31)24-14(2)4-7-22-20(24)10-26-27-22;1-5-22(30)28-11-16(12-28)29-13-19-17(24(29)31)8-15(9-21(19)27(3)4)23-14(2)6-7-20-18(23)10-25-26-20;1-4-21(29)27-10-15(11-27)28-12-18-16(23(28)30)7-14(8-20(18)24-3)22-13(2)5-6-19-17(22)9-25-26-19;1-3-21(29)26-9-16(10-26)27-11-19-15(12-28)6-14(7-17(19)23(27)30)22-13(2)4-5-20-18(22)8-24-25-20/h5-10,18H,1,11-14H2,2-4H3,(H,26,27);3-4,7-10,15,17H,1,5-6,11-13H2,2H3,(H,26,27);5-10,16H,1,11-13H2,2-4H3,(H,25,26);4-9,15,24H,1,10-12H2,2-3H3,(H,25,26);3-8,16,28H,1,9-12H2,2H3,(H,24,25)
InChIKeyINCBFMCKLMQUME-UHFFFAOYSA-N
XLogP14.99
TPSA385.24 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002061.44
LogP ≤ 514.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 4-cyclopropyl-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(dimethylamino)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-[(dimethylamino)methyl]-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(hydroxymethyl)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(methylamino)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one with MolForge

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Related Compounds

5-(3-hydroxynaphthalen-1-yl)-1-methyl-2-(1-prop-2-enoylazetidin-3-yl)indazol-3-one;6-(3-hydroxynaphthalen-1-yl)-7-methyl-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-7-(trifluoromethyl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-7-(trifluoromethyl)-3H-isoindol-1-one;1-methyl-5-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)indazol-3-one;7-methyl-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 160367065
4-(hydroxymethyl)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 134413777
4-cyclopropyl-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-ethyl-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-hydroxy-2,3-dimethylphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(hydroxymethyl)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 157159587
3-[2-[3-(5-amino-1-methyl-6-oxo-3-pyridinyl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-1-oxoisoquinolin-3-yl]azetidine-1-carbonitrile;2-[3-(5-amino-1-methyl-6-oxo-3-pyridinyl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-(1-prop-2-enoylazetidin-3-yl)isoquinolin-1-one;4-[3-[3-[(1-but-2-ynoylazetidin-3-yl)methyl]-6-cyclopropyl-1-oxoisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide;6-cyclopropyl-2-[2-(hydroxymethyl)-3-(1H-indazol-5-yl)phenyl]-3-(1-prop-2-enoylazetidin-3-yl)isoquinolin-1-one
CID 157549926
3-[3-[3-(1-cyanoazetidin-3-yl)-6-cyclopropyl-1-oxoisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]benzamide;4-[3-[3-(1-cyanoazetidin-3-yl)-6-cyclopropyl-1-oxoisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide;3-[6-cyclopropyl-2-[2-(hydroxymethyl)-3-(1H-indazol-5-yl)phenyl]-1-oxoisoquinolin-3-yl]azetidine-1-carbonitrile;4-[3-[6-cyclopropyl-1-oxo-3-[(1-prop-2-enoylazetidin-3-yl)methyl]isoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 157766072
4-ethyl-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-hydroxy-2,3-dimethylphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;5-(3-hydroxynaphthalen-1-yl)-1-methyl-2-(1-prop-2-enoylazetidin-3-yl)indazol-3-one;6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-methyl-5-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)indazol-3-one
CID 158397306
4-cyclobutyl-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(dimethylamino)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-[(dimethylamino)methyl]-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(methylamino)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-4-pyrrolidin-1-yl-3H-isoindol-1-one
CID 158448398
1-[3-[5-(3-hydroxynaphthalen-1-yl)-1,3-dihydroisoindol-2-yl]azetidin-1-yl]prop-2-en-1-one;6-(1H-indazol-7-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-isocyanophenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[4-(methylamino)phenyl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;3-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide;6-(6-oxo-1H-pyridin-2-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 158619480
6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroisoquinolin-3-one;5-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylpiperidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 159417797
tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-(spiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carbonylamino)pyrrolidine-1-carboxylate;N-cyclopentylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxamide;spiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylic acid
CID 160043112
6-acetamido-N-phenyl-3H-isoindole-1-carboxamide;5-(cyclopropanecarbonylamino)-N-phenyl-1H-indazole-3-carboxamide;5-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-N-phenyl-1H-indazole-3-carboxamide;3-(phenylcarbamoyl)-1H-isoindole-5-carboxylic acid
CID 160359654
4-[[4-(dimethylamino)cyclohexyl]-ethylamino]-1,5-dimethylindazole-6-carboxylic acid;4-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1,5-dimethylindazole-6-carboxamide;methyl 4-amino-1,5-dimethylindazole-6-carboxylate;methyl 4-[[4-(dimethylamino)cyclohexyl]amino]-1,5-dimethylindazole-6-carboxylate;methyl 4-[[4-(dimethylamino)cyclohexyl]-ethylamino]-1,5-dimethylindazole-6-carboxylate
CID 160507854

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(dimethylamino)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-[(dimethylamino)methyl]-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(hydroxymethyl)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(methylamino)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 4-cyclopropyl-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(dimethylamino)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-[(dimethylamino)methyl]-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(hydroxymethyl)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(methylamino)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one (CID 158747776) is 4-cyclopropyl-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(dimethylamino)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-[(dimethylamino)methyl]-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(hydroxymethyl)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(methylamino)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 4-cyclopropyl-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(dimethylamino)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-[(dimethylamino)methyl]-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(hydroxymethyl)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(methylamino)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 4-cyclopropyl-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(dimethylamino)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-[(dimethylamino)methyl]-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(hydroxymethyl)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(methylamino)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one is C=CC(=O)N1CC(N2Cc3c(CN(C)C)cc(-c4c(C)ccc5[nH]ncc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3c(CO)cc(-c4c(C)ccc5[nH]ncc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3c(NC)cc(-c4c(C)ccc5[nH]ncc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3c(cc(-c4c(C)ccc5[nH]ncc45)cc3C3CC3)C2=O)C1.C=CC(=O)N1CC(N2Cc3c(cc(-c4c(C)ccc5[nH]ncc45)cc3N(C)C)C2=O)C1.
What is the InChIKey of 4-cyclopropyl-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(dimethylamino)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-[(dimethylamino)methyl]-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(hydroxymethyl)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(methylamino)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
The InChIKey is INCBFMCKLMQUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2.C25H24N4O2.C24H25N5O2.C23H23N5O2.C23H22N4O3/c1-5-23(31)29-12-18(13-29)30-14-21-17(11-28(3)4)8-16(9-19(21)25(30)32)24-15(2)6-7-22-20(24)10-26-27-22;1-3-23(30)28-11-17(12-28)29-13-21-18(15-5-6-15)8-16(9-19(21)25(29)31)24-14(2)4-7-22-20(24)10-26-27-22;1-5-22(30)28-11-16(12-28)29-13-19-17(24(29)31)8-15(9-21(19)27(3)4)23-14(2)6-7-20-18(23)10-25-26-20;1-4-21(29)27-10-15(11-27)28-12-18-16(23(28)30)7-14(8-20(18)24-3)22-13(2)5-6-19-17(22)9-25-26-19;1-3-21(29)26-9-16(10-26)27-11-19-15(12-28)6-14(7-17(19)23(27)30)22-13(2)4-5-20-18(22)8-24-25-20/h5-10,18H,1,11-14H2,2-4H3,(H,26,27);3-4,7-10,15,17H,1,5-6,11-13H2,2H3,(H,26,27);5-10,16H,1,11-13H2,2-4H3,(H,25,26);4-9,15,24H,1,10-12H2,2-3H3,(H,25,26);3-8,16,28H,1,9-12H2,2H3,(H,24,25).
What are the key properties of 4-cyclopropyl-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(dimethylamino)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-[(dimethylamino)methyl]-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(hydroxymethyl)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(methylamino)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
4-cyclopropyl-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(dimethylamino)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-[(dimethylamino)methyl]-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(hydroxymethyl)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(methylamino)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one has a molecular weight of 2061.44 g/mol, XLogP of 14.99, 21 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(dimethylamino)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-[(dimethylamino)methyl]-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(hydroxymethyl)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-(methylamino)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 158747776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).