1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3-dihydroisoindol-5-yl]azetidin-1-yl]prop-2-en-1-one;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;2-(3-hydroxynaphthalen-1-yl)-5-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-[2-(5-methyl-1H-indazol-4-yl)-1,3-dihydroisoindol-5-yl]azetidin-1-yl]prop-2-en-1-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;3-methyl-2-phenyl-6-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one

C139H127N17O13 — CID 160538285

About 1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3-dihydroisoindol-5-yl]azetidin-1-yl]prop-2-en-1-one;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;2-(3-hydroxynaphthalen-1-yl)-5-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-[2-(5-methyl-1H-indazol-4-yl)-1,3-dihydroisoindol-5-yl]azetidin-1-yl]prop-2-en-1-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;3-methyl-2-phenyl-6-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one

1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3-dihydroisoindol-5-yl]azetidin-1-yl]prop-2-en-1-one;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;2-(3-hydroxynaphthalen-1-yl)-5-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-[2-(5-methyl-1H-indazol-4-yl)-1,3-dihydroisoindol-5-yl]azetidin-1-yl]prop-2-en-1-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;3-methyl-2-phenyl-6-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one (PubChem CID 160538285) has the molecular formula C139H127N17O13 and a molecular weight of 2243.65 g/mol. Its IUPAC name is 1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3-dihydroisoindol-5-yl]azetidin-1-yl]prop-2-en-1-one;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;2-(3-hydroxynaphthalen-1-yl)-5-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-[2-(5-methyl-1H-indazol-4-yl)-1,3-dihydroisoindol-5-yl]azetidin-1-yl]prop-2-en-1-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;3-methyl-2-phenyl-6-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3-dihydroisoindol-5-yl]azetidin-1-yl]prop-2-en-1-one;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;2-(3-hydroxynaphthalen-1-yl)-5-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-[2-(5-methyl-1H-indazol-4-yl)-1,3-dihydroisoindol-5-yl]azetidin-1-yl]prop-2-en-1-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;3-methyl-2-phenyl-6-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one
• PubChem CID: 160538285
• Molecular Formula: C139H127N17O13
• Molecular Weight: 2243.65 g/mol
• Exact Mass: 2241.98
• IUPAC Name: 1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3-dihydroisoindol-5-yl]azetidin-1-yl]prop-2-en-1-one;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;2-(3-hydroxynaphthalen-1-yl)-5-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-[2-(5-methyl-1H-indazol-4-yl)-1,3-dihydroisoindol-5-yl]azetidin-1-yl]prop-2-en-1-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;3-methyl-2-phenyl-6-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one
• SMILES: C=CC(=O)N1CC(c2ccc3c(c2)CCN(c2c(C)ccc4[nH]ncc24)C3=O)C1.C=CC(=O)N1CC(c2ccc3c(c2)CCN(c2cc(O)cc4ccccc24)C3=O)C1.C=CC(=O)N1CC(c2ccc3c(c2)CN(c2c(C)ccc4[nH]ncc24)C3)C1.C=CC(=O)N1CC(c2ccc3c(c2)CN(c2cc(O)cc4ccccc24)C3)C1.C=CC(=O)N1CC(c2ccc3c(c2)CN(c2cc(O)cc4ccccc24)C3=O)C1.C=CC(=O)N1CC(c2ccc3nc(-c4ccccc4)n(C)c(=O)c3c2)C1
• InChI: InChI=1S/C25H22N2O3.C24H20N2O3.C24H22N2O2.C23H22N4O2.C22H22N4O.C21H19N3O2/c1-2-24(29)26-14-19(15-26)16-7-8-22-18(11-16)9-10-27(25(22)30)23-13-20(28)12-17-5-3-4-6-21(17)23;1-2-23(28)25-12-18(13-25)15-7-8-21-17(9-15)14-26(24(21)29)22-11-19(27)10-16-5-3-4-6-20(16)22;1-2-24(28)26-14-20(15-26)16-7-8-18-12-25(13-19(18)9-16)23-11-21(27)10-17-5-3-4-6-22(17)23;1-3-21(28)26-12-17(13-26)15-5-6-18-16(10-15)8-9-27(23(18)29)22-14(2)4-7-20-19(22)11-24-25-20;1-3-21(27)25-12-18(13-25)15-5-6-16-10-26(11-17(16)8-15)22-14(2)4-7-20-19(22)9-23-24-20;1-3-19(25)24-12-16(13-24)15-9-10-18-17(11-15)21(26)23(2)20(22-18)14-7-5-4-6-8-14/h2-8,11-13,19,28H,1,9-10,14-15H2;2-11,18,27H,1,12-14H2;2-11,20,27H,1,12-15H2;3-7,10-11,17H,1,8-9,12-13H2,2H3,(H,24,25);3-9,18H,1,10-13H2,2H3,(H,23,24);3-11,16H,1,12-13H2,2H3
• InChIKey: QWLFFAGLPINCMK-UHFFFAOYSA-N
• XLogP: 21.26
• TPSA: 342.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2243.65
LogP ≤ 5	21.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3-dihydroisoindol-5-yl]azetidin-1-yl]prop-2-en-1-one;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;2-(3-hydroxynaphthalen-1-yl)-5-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-[2-(5-methyl-1H-indazol-4-yl)-1,3-dihydroisoindol-5-yl]azetidin-1-yl]prop-2-en-1-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;3-methyl-2-phenyl-6-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one?

The IUPAC name of 1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3-dihydroisoindol-5-yl]azetidin-1-yl]prop-2-en-1-one;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;2-(3-hydroxynaphthalen-1-yl)-5-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-[2-(5-methyl-1H-indazol-4-yl)-1,3-dihydroisoindol-5-yl]azetidin-1-yl]prop-2-en-1-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;3-methyl-2-phenyl-6-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one (CID 160538285) is 1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3-dihydroisoindol-5-yl]azetidin-1-yl]prop-2-en-1-one;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;2-(3-hydroxynaphthalen-1-yl)-5-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-[2-(5-methyl-1H-indazol-4-yl)-1,3-dihydroisoindol-5-yl]azetidin-1-yl]prop-2-en-1-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;3-methyl-2-phenyl-6-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one.

What is the SMILES notation for 1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3-dihydroisoindol-5-yl]azetidin-1-yl]prop-2-en-1-one;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;2-(3-hydroxynaphthalen-1-yl)-5-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-[2-(5-methyl-1H-indazol-4-yl)-1,3-dihydroisoindol-5-yl]azetidin-1-yl]prop-2-en-1-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;3-methyl-2-phenyl-6-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one?

The canonical SMILES for 1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3-dihydroisoindol-5-yl]azetidin-1-yl]prop-2-en-1-one;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;2-(3-hydroxynaphthalen-1-yl)-5-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-[2-(5-methyl-1H-indazol-4-yl)-1,3-dihydroisoindol-5-yl]azetidin-1-yl]prop-2-en-1-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;3-methyl-2-phenyl-6-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one is C=CC(=O)N1CC(c2ccc3c(c2)CCN(c2c(C)ccc4[nH]ncc24)C3=O)C1.C=CC(=O)N1CC(c2ccc3c(c2)CCN(c2cc(O)cc4ccccc24)C3=O)C1.C=CC(=O)N1CC(c2ccc3c(c2)CN(c2c(C)ccc4[nH]ncc24)C3)C1.C=CC(=O)N1CC(c2ccc3c(c2)CN(c2cc(O)cc4ccccc24)C3)C1.C=CC(=O)N1CC(c2ccc3c(c2)CN(c2cc(O)cc4ccccc24)C3=O)C1.C=CC(=O)N1CC(c2ccc3nc(-c4ccccc4)n(C)c(=O)c3c2)C1.

What is the InChIKey of 1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3-dihydroisoindol-5-yl]azetidin-1-yl]prop-2-en-1-one;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;2-(3-hydroxynaphthalen-1-yl)-5-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-[2-(5-methyl-1H-indazol-4-yl)-1,3-dihydroisoindol-5-yl]azetidin-1-yl]prop-2-en-1-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;3-methyl-2-phenyl-6-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one?

The InChIKey is QWLFFAGLPINCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3.C24H20N2O3.C24H22N2O2.C23H22N4O2.C22H22N4O.C21H19N3O2/c1-2-24(29)26-14-19(15-26)16-7-8-22-18(11-16)9-10-27(25(22)30)23-13-20(28)12-17-5-3-4-6-21(17)23;1-2-23(28)25-12-18(13-25)15-7-8-21-17(9-15)14-26(24(21)29)22-11-19(27)10-16-5-3-4-6-20(16)22;1-2-24(28)26-14-20(15-26)16-7-8-18-12-25(13-19(18)9-16)23-11-21(27)10-17-5-3-4-6-22(17)23;1-3-21(28)26-12-17(13-26)15-5-6-18-16(10-15)8-9-27(23(18)29)22-14(2)4-7-20-19(22)11-24-25-20;1-3-21(27)25-12-18(13-25)15-5-6-16-10-26(11-17(16)8-15)22-14(2)4-7-20-19(22)9-23-24-20;1-3-19(25)24-12-16(13-24)15-9-10-18-17(11-15)21(26)23(2)20(22-18)14-7-5-4-6-8-14/h2-8,11-13,19,28H,1,9-10,14-15H2;2-11,18,27H,1,12-14H2;2-11,20,27H,1,12-15H2;3-7,10-11,17H,1,8-9,12-13H2,2H3,(H,24,25);3-9,18H,1,10-13H2,2H3,(H,23,24);3-11,16H,1,12-13H2,2H3.

What are the key properties of 1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3-dihydroisoindol-5-yl]azetidin-1-yl]prop-2-en-1-one;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;2-(3-hydroxynaphthalen-1-yl)-5-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-[2-(5-methyl-1H-indazol-4-yl)-1,3-dihydroisoindol-5-yl]azetidin-1-yl]prop-2-en-1-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;3-methyl-2-phenyl-6-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one?

1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3-dihydroisoindol-5-yl]azetidin-1-yl]prop-2-en-1-one;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;2-(3-hydroxynaphthalen-1-yl)-5-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-[2-(5-methyl-1H-indazol-4-yl)-1,3-dihydroisoindol-5-yl]azetidin-1-yl]prop-2-en-1-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;3-methyl-2-phenyl-6-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one has a molecular weight of 2243.65 g/mol, XLogP of 21.26, 18 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3-dihydroisoindol-5-yl]azetidin-1-yl]prop-2-en-1-one;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;2-(3-hydroxynaphthalen-1-yl)-5-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-[2-(5-methyl-1H-indazol-4-yl)-1,3-dihydroisoindol-5-yl]azetidin-1-yl]prop-2-en-1-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;3-methyl-2-phenyl-6-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one is sourced from PubChem (CID 160538285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).