6-[(1-acetylpiperidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[(1-acetylpyrrolidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;5-chloro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxypiperidin-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one

C127H138ClN21O17 — CID 160554759

IUPAC6-[(1-acetylpiperidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[(1-acetylpyrrolidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;5-chloro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxypiperidin-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
SMILESC=CC(=O)N1CC(N2Cc3cc(Cl)c(-c4c(C)ccc5[nH]ncc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4c(O)ccc5ccccc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(C(=O)N4CCC(N(C)C)C4)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(N4CCCC(O)C4)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(NC4CCCN(C(C)=O)C4)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(NC4CCN(C(C)=O)C4)cc3C2=O)C1
InChIInChI=1S/C24H20N2O3.C22H19ClN4O2.2C21H26N4O3.C20H24N4O3.C19H23N3O3/c1-2-22(28)25-13-18(14-25)26-12-17-8-7-16(11-20(17)24(26)29)23-19-6-4-3-5-15(19)9-10-21(23)27;1-3-20(28)26-10-14(11-26)27-9-13-6-18(23)16(7-15(13)22(27)29)21-12(2)4-5-19-17(21)8-24-25-19;1-4-19(26)24-12-17(13-24)25-10-15-6-5-14(9-18(15)21(25)28)20(27)23-8-7-16(11-23)22(2)3;1-3-20(27)24-12-18(13-24)25-10-15-6-7-16(9-19(15)21(25)28)22-17-5-4-8-23(11-17)14(2)26;1-3-19(26)23-11-17(12-23)24-9-14-4-5-15(8-18(14)20(24)27)21-16-6-7-22(10-16)13(2)25;1-2-18(24)21-10-15(11-21)22-9-13-5-6-14(8-17(13)19(22)25)20-7-3-4-16(23)12-20/h2-11,18,27H,1,12-14H2;3-8,14H,1,9-11H2,2H3,(H,24,25);4-6,9,16-17H,1,7-8,10-13H2,2-3H3;3,6-7,9,17-18,22H,1,4-5,8,10-13H2,2H3;3-5,8,16-17,21H,1,6-7,9-12H2,2H3;2,5-6,8,15-16,23H,1,3-4,7,9-12H2
InChIKeyQYNMRXCJBOSSQA-UHFFFAOYSA-N
MW2266.08 g/mol
LogP11.46
Rot. Bonds21

About 6-[(1-acetylpiperidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[(1-acetylpyrrolidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;5-chloro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxypiperidin-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one

6-[(1-acetylpiperidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[(1-acetylpyrrolidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;5-chloro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxypiperidin-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one (PubChem CID 160554759) has the molecular formula C127H138ClN21O17 and a molecular weight of 2266.08 g/mol. Its IUPAC name is 6-[(1-acetylpiperidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[(1-acetylpyrrolidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;5-chloro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxypiperidin-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[(1-acetylpiperidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[(1-acetylpyrrolidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;5-chloro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxypiperidin-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
PubChem CID160554759
Molecular FormulaC127H138ClN21O17
Molecular Weight2266.08 g/mol
Exact Mass2264.03
IUPAC Name6-[(1-acetylpiperidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[(1-acetylpyrrolidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;5-chloro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxypiperidin-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
SMILESC=CC(=O)N1CC(N2Cc3cc(Cl)c(-c4c(C)ccc5[nH]ncc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4c(O)ccc5ccccc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(C(=O)N4CCC(N(C)C)C4)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(N4CCCC(O)C4)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(NC4CCCN(C(C)=O)C4)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(NC4CCN(C(C)=O)C4)cc3C2=O)C1
InChIInChI=1S/C24H20N2O3.C22H19ClN4O2.2C21H26N4O3.C20H24N4O3.C19H23N3O3/c1-2-22(28)25-13-18(14-25)26-12-17-8-7-16(11-20(17)24(26)29)23-19-6-4-3-5-15(19)9-10-21(23)27;1-3-20(28)26-10-14(11-26)27-9-13-6-18(23)16(7-15(13)22(27)29)21-12(2)4-5-19-17(21)8-24-25-19;1-4-19(26)24-12-17(13-24)25-10-15-6-5-14(9-18(15)21(25)28)20(27)23-8-7-16(11-23)22(2)3;1-3-20(27)24-12-18(13-24)25-10-15-6-7-16(9-19(15)21(25)28)22-17-5-4-8-23(11-17)14(2)26;1-3-19(26)23-11-17(12-23)24-9-14-4-5-15(8-18(14)20(24)27)21-16-6-7-22(10-16)13(2)25;1-2-18(24)21-10-15(11-21)22-9-13-5-6-14(8-17(13)19(22)25)20-7-3-4-16(23)12-20/h2-11,18,27H,1,12-14H2;3-8,14H,1,9-11H2,2H3,(H,24,25);4-6,9,16-17H,1,7-8,10-13H2,2-3H3;3,6-7,9,17-18,22H,1,4-5,8,10-13H2,2H3;3-5,8,16-17,21H,1,6-7,9-12H2,2H3;2,5-6,8,15-16,23H,1,3-4,7,9-12H2
InChIKeyQYNMRXCJBOSSQA-UHFFFAOYSA-N
XLogP11.46
TPSA404.33 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002266.08
LogP ≤ 511.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[(1-acetylpiperidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[(1-acetylpyrrolidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;5-chloro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxypiperidin-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-acetylpiperidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[(1-acetylpyrrolidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;5-chloro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxypiperidin-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 6-[(1-acetylpiperidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[(1-acetylpyrrolidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;5-chloro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxypiperidin-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one (CID 160554759) is 6-[(1-acetylpiperidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[(1-acetylpyrrolidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;5-chloro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxypiperidin-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[(1-acetylpiperidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[(1-acetylpyrrolidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;5-chloro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxypiperidin-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 6-[(1-acetylpiperidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[(1-acetylpyrrolidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;5-chloro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxypiperidin-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one is C=CC(=O)N1CC(N2Cc3cc(Cl)c(-c4c(C)ccc5[nH]ncc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4c(O)ccc5ccccc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(C(=O)N4CCC(N(C)C)C4)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(N4CCCC(O)C4)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(NC4CCCN(C(C)=O)C4)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(NC4CCN(C(C)=O)C4)cc3C2=O)C1.
What is the InChIKey of 6-[(1-acetylpiperidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[(1-acetylpyrrolidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;5-chloro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxypiperidin-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
The InChIKey is QYNMRXCJBOSSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O3.C22H19ClN4O2.2C21H26N4O3.C20H24N4O3.C19H23N3O3/c1-2-22(28)25-13-18(14-25)26-12-17-8-7-16(11-20(17)24(26)29)23-19-6-4-3-5-15(19)9-10-21(23)27;1-3-20(28)26-10-14(11-26)27-9-13-6-18(23)16(7-15(13)22(27)29)21-12(2)4-5-19-17(21)8-24-25-19;1-4-19(26)24-12-17(13-24)25-10-15-6-5-14(9-18(15)21(25)28)20(27)23-8-7-16(11-23)22(2)3;1-3-20(27)24-12-18(13-24)25-10-15-6-7-16(9-19(15)21(25)28)22-17-5-4-8-23(11-17)14(2)26;1-3-19(26)23-11-17(12-23)24-9-14-4-5-15(8-18(14)20(24)27)21-16-6-7-22(10-16)13(2)25;1-2-18(24)21-10-15(11-21)22-9-13-5-6-14(8-17(13)19(22)25)20-7-3-4-16(23)12-20/h2-11,18,27H,1,12-14H2;3-8,14H,1,9-11H2,2H3,(H,24,25);4-6,9,16-17H,1,7-8,10-13H2,2-3H3;3,6-7,9,17-18,22H,1,4-5,8,10-13H2,2H3;3-5,8,16-17,21H,1,6-7,9-12H2,2H3;2,5-6,8,15-16,23H,1,3-4,7,9-12H2.
What are the key properties of 6-[(1-acetylpiperidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[(1-acetylpyrrolidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;5-chloro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxypiperidin-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
6-[(1-acetylpiperidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[(1-acetylpyrrolidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;5-chloro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxypiperidin-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one has a molecular weight of 2266.08 g/mol, XLogP of 11.46, 21 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-acetylpiperidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[(1-acetylpyrrolidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;5-chloro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxypiperidin-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 160554759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).