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

C127H114N18O14 — CID 158619480

About 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

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 (PubChem CID 158619480) has the molecular formula C127H114N18O14 and a molecular weight of 2116.42 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158619480
• Molecular Formula: C127H114N18O14
• Molecular Weight: 2116.42 g/mol
• Exact Mass: 2114.88
• IUPAC Name: 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
• SMILES: C=CC(=O)N1CC(N2Cc3ccc(-c4cc(O)cc5ccccc45)cc3C2)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4ccc(NC)cc4)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4cccc(=O)[nH]4)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4cccc(C(N)=O)c4)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4cccc5cn[nH]c45)cc3C2=O)C1.[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)N(C2CN(C(=O)C=C)C2)C3)c1
• InChI: InChI=1S/C24H22N2O2.C21H18N4O2.C21H19N3O3.C21H21N3O2.C21H17N3O2.C19H17N3O3/c1-2-24(28)26-14-20(15-26)25-12-18-8-7-17(9-19(18)13-25)23-11-21(27)10-16-5-3-4-6-22(16)23;1-2-19(26)24-11-16(12-24)25-10-15-7-6-13(8-18(15)21(25)27)17-5-3-4-14-9-22-23-20(14)17;1-2-19(25)23-11-17(12-23)24-10-16-7-6-14(9-18(16)21(24)27)13-4-3-5-15(8-13)20(22)26;1-3-20(25)23-12-18(13-23)24-11-16-5-4-15(10-19(16)21(24)26)14-6-8-17(22-2)9-7-14;1-3-20(25)23-12-18(13-23)24-11-16-8-7-15(10-19(16)21(24)26)14-5-4-6-17(9-14)22-2;1-2-18(24)21-10-14(11-21)22-9-13-7-6-12(8-15(13)19(22)25)16-4-3-5-17(23)20-16/h2-11,20,27H,1,12-15H2;2-9,16H,1,10-12H2,(H,22,23);2-9,17H,1,10-12H2,(H2,22,26);3-10,18,22H,1,11-13H2,2H3;3-10,18H,1,11-13H2;2-8,14H,1,9-11H2,(H,20,23)
• InChIKey: HXUXDUUDECGGOY-UHFFFAOYSA-N
• XLogP: 15.71
• TPSA: 367.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2116.42
LogP ≤ 5	15.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CC(=O)N1CC(N2Cc3ccc(-c4cc(O)cc5ccccc45)cc3C2)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4ccc(NC)cc4)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4cccc(=O)[nH]4)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4cccc(C(N)=O)c4)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4cccc5cn[nH]c45)cc3C2=O)C1.[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)N(C2CN(C(=O)C=C)C2)C3)c1.

What is the InChIKey of 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?

The InChIKey is HXUXDUUDECGGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2.C21H18N4O2.C21H19N3O3.C21H21N3O2.C21H17N3O2.C19H17N3O3/c1-2-24(28)26-14-20(15-26)25-12-18-8-7-17(9-19(18)13-25)23-11-21(27)10-16-5-3-4-6-22(16)23;1-2-19(26)24-11-16(12-24)25-10-15-7-6-13(8-18(15)21(25)27)17-5-3-4-14-9-22-23-20(14)17;1-2-19(25)23-11-17(12-23)24-10-16-7-6-14(9-18(16)21(24)27)13-4-3-5-15(8-13)20(22)26;1-3-20(25)23-12-18(13-23)24-11-16-5-4-15(10-19(16)21(24)26)14-6-8-17(22-2)9-7-14;1-3-20(25)23-12-18(13-23)24-11-16-8-7-15(10-19(16)21(24)26)14-5-4-6-17(9-14)22-2;1-2-18(24)21-10-14(11-21)22-9-13-7-6-12(8-15(13)19(22)25)16-4-3-5-17(23)20-16/h2-11,20,27H,1,12-15H2;2-9,16H,1,10-12H2,(H,22,23);2-9,17H,1,10-12H2,(H2,22,26);3-10,18,22H,1,11-13H2,2H3;3-10,18H,1,11-13H2;2-8,14H,1,9-11H2,(H,20,23).

What are the key properties of 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?

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 has a molecular weight of 2116.42 g/mol, XLogP of 15.71, 20 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158619480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).