1-[3-[2-(3-hydroxynaphthalen-1-yl)-3,4-dihydro-1H-isoquinolin-6-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[2-(3-hydroxynaphthalen-1-yl)-1H-indol-5-yl]azetidin-1-yl]prop-2-en-1-one;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-[2-(5-methyl-1H-indazol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]azetidin-1-yl]prop-2-en-1-one;2-(5-methyl-1H-indazol-4-yl)-5-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one

C140H128N18O12 — CID 158543226

About 1-[3-[2-(3-hydroxynaphthalen-1-yl)-3,4-dihydro-1H-isoquinolin-6-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[2-(3-hydroxynaphthalen-1-yl)-1H-indol-5-yl]azetidin-1-yl]prop-2-en-1-one;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-[2-(5-methyl-1H-indazol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]azetidin-1-yl]prop-2-en-1-one;2-(5-methyl-1H-indazol-4-yl)-5-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one

1-[3-[2-(3-hydroxynaphthalen-1-yl)-3,4-dihydro-1H-isoquinolin-6-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[2-(3-hydroxynaphthalen-1-yl)-1H-indol-5-yl]azetidin-1-yl]prop-2-en-1-one;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-[2-(5-methyl-1H-indazol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]azetidin-1-yl]prop-2-en-1-one;2-(5-methyl-1H-indazol-4-yl)-5-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one (PubChem CID 158543226) has the molecular formula C140H128N18O12 and a molecular weight of 2254.68 g/mol. Its IUPAC name is 1-[3-[2-(3-hydroxynaphthalen-1-yl)-3,4-dihydro-1H-isoquinolin-6-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[2-(3-hydroxynaphthalen-1-yl)-1H-indol-5-yl]azetidin-1-yl]prop-2-en-1-one;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-[2-(5-methyl-1H-indazol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]azetidin-1-yl]prop-2-en-1-one;2-(5-methyl-1H-indazol-4-yl)-5-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 1-[3-[2-(3-hydroxynaphthalen-1-yl)-3,4-dihydro-1H-isoquinolin-6-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[2-(3-hydroxynaphthalen-1-yl)-1H-indol-5-yl]azetidin-1-yl]prop-2-en-1-one;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-[2-(5-methyl-1H-indazol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]azetidin-1-yl]prop-2-en-1-one;2-(5-methyl-1H-indazol-4-yl)-5-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
• PubChem CID: 158543226
• Molecular Formula: C140H128N18O12
• Molecular Weight: 2254.68 g/mol
• Exact Mass: 2253.00
• IUPAC Name: 1-[3-[2-(3-hydroxynaphthalen-1-yl)-3,4-dihydro-1H-isoquinolin-6-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[2-(3-hydroxynaphthalen-1-yl)-1H-indol-5-yl]azetidin-1-yl]prop-2-en-1-one;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-[2-(5-methyl-1H-indazol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]azetidin-1-yl]prop-2-en-1-one;2-(5-methyl-1H-indazol-4-yl)-5-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
• SMILES: C=CC(=O)N1CC(c2ccc3[nH]c(-c4cc(O)cc5ccccc45)cc3c2)C1.C=CC(=O)N1CC(c2ccc3c(c2)C(=O)N(c2c(C)ccc4[nH]ncc24)C3)C1.C=CC(=O)N1CC(c2ccc3c(c2)C(=O)N(c2cc(O)cc4ccccc24)C3)C1.C=CC(=O)N1CC(c2ccc3c(c2)CCN(c2c(C)ccc4[nH]ncc24)C3)C1.C=CC(=O)N1CC(c2ccc3c(c2)CCN(c2cc(O)cc4ccccc24)C3)C1.C=CC(=O)N1CC(c2ccc3c(c2)CN(c2c(C)ccc4[nH]ncc24)C3=O)C1
• InChI: InChI=1S/C25H24N2O2.C24H20N2O3.C24H20N2O2.C23H24N4O.2C22H20N4O2/c1-2-25(29)27-15-21(16-27)17-7-8-20-14-26(10-9-18(20)11-17)24-13-22(28)12-19-5-3-4-6-23(19)24;1-2-23(28)25-12-18(13-25)15-7-8-17-14-26(24(29)21(17)10-15)22-11-19(27)9-16-5-3-4-6-20(16)22;1-2-24(28)26-13-18(14-26)15-7-8-22-17(9-15)11-23(25-22)21-12-19(27)10-16-5-3-4-6-20(16)21;1-3-22(28)27-13-19(14-27)16-5-6-18-12-26(9-8-17(18)10-16)23-15(2)4-7-21-20(23)11-24-25-21;1-3-20(27)25-10-16(11-25)14-5-6-17-15(8-14)12-26(22(17)28)21-13(2)4-7-19-18(21)9-23-24-19;1-3-20(27)25-10-16(11-25)14-5-6-15-12-26(22(28)17(15)8-14)21-13(2)4-7-19-18(21)9-23-24-19/h2-8,11-13,21,28H,1,9-10,14-16H2;2-11,18,27H,1,12-14H2;2-12,18,25,27H,1,13-14H2;3-7,10-11,19H,1,8-9,12-14H2,2H3,(H,24,25);2*3-9,16H,1,10-12H2,2H3,(H,23,24)
• InChIKey: HOUBOBQIZMXKBQ-UHFFFAOYSA-N
• XLogP: 22.68
• TPSA: 351.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2254.68
LogP ≤ 5	22.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

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)-3,4-dihydro-1H-isoquinolin-6-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[2-(3-hydroxynaphthalen-1-yl)-1H-indol-5-yl]azetidin-1-yl]prop-2-en-1-one;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-[2-(5-methyl-1H-indazol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]azetidin-1-yl]prop-2-en-1-one;2-(5-methyl-1H-indazol-4-yl)-5-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?

The IUPAC name of 1-[3-[2-(3-hydroxynaphthalen-1-yl)-3,4-dihydro-1H-isoquinolin-6-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[2-(3-hydroxynaphthalen-1-yl)-1H-indol-5-yl]azetidin-1-yl]prop-2-en-1-one;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-[2-(5-methyl-1H-indazol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]azetidin-1-yl]prop-2-en-1-one;2-(5-methyl-1H-indazol-4-yl)-5-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one (CID 158543226) is 1-[3-[2-(3-hydroxynaphthalen-1-yl)-3,4-dihydro-1H-isoquinolin-6-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[2-(3-hydroxynaphthalen-1-yl)-1H-indol-5-yl]azetidin-1-yl]prop-2-en-1-one;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-[2-(5-methyl-1H-indazol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]azetidin-1-yl]prop-2-en-1-one;2-(5-methyl-1H-indazol-4-yl)-5-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one.

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

The canonical SMILES for 1-[3-[2-(3-hydroxynaphthalen-1-yl)-3,4-dihydro-1H-isoquinolin-6-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[2-(3-hydroxynaphthalen-1-yl)-1H-indol-5-yl]azetidin-1-yl]prop-2-en-1-one;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-[2-(5-methyl-1H-indazol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]azetidin-1-yl]prop-2-en-1-one;2-(5-methyl-1H-indazol-4-yl)-5-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one is C=CC(=O)N1CC(c2ccc3[nH]c(-c4cc(O)cc5ccccc45)cc3c2)C1.C=CC(=O)N1CC(c2ccc3c(c2)C(=O)N(c2c(C)ccc4[nH]ncc24)C3)C1.C=CC(=O)N1CC(c2ccc3c(c2)C(=O)N(c2cc(O)cc4ccccc24)C3)C1.C=CC(=O)N1CC(c2ccc3c(c2)CCN(c2c(C)ccc4[nH]ncc24)C3)C1.C=CC(=O)N1CC(c2ccc3c(c2)CCN(c2cc(O)cc4ccccc24)C3)C1.C=CC(=O)N1CC(c2ccc3c(c2)CN(c2c(C)ccc4[nH]ncc24)C3=O)C1.

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

The InChIKey is HOUBOBQIZMXKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2.C24H20N2O3.C24H20N2O2.C23H24N4O.2C22H20N4O2/c1-2-25(29)27-15-21(16-27)17-7-8-20-14-26(10-9-18(20)11-17)24-13-22(28)12-19-5-3-4-6-23(19)24;1-2-23(28)25-12-18(13-25)15-7-8-17-14-26(24(29)21(17)10-15)22-11-19(27)9-16-5-3-4-6-20(16)22;1-2-24(28)26-13-18(14-26)15-7-8-22-17(9-15)11-23(25-22)21-12-19(27)10-16-5-3-4-6-20(16)21;1-3-22(28)27-13-19(14-27)16-5-6-18-12-26(9-8-17(18)10-16)23-15(2)4-7-21-20(23)11-24-25-21;1-3-20(27)25-10-16(11-25)14-5-6-17-15(8-14)12-26(22(17)28)21-13(2)4-7-19-18(21)9-23-24-19;1-3-20(27)25-10-16(11-25)14-5-6-15-12-26(22(28)17(15)8-14)21-13(2)4-7-19-18(21)9-23-24-19/h2-8,11-13,21,28H,1,9-10,14-16H2;2-11,18,27H,1,12-14H2;2-12,18,25,27H,1,13-14H2;3-7,10-11,19H,1,8-9,12-14H2,2H3,(H,24,25);2*3-9,16H,1,10-12H2,2H3,(H,23,24).

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

1-[3-[2-(3-hydroxynaphthalen-1-yl)-3,4-dihydro-1H-isoquinolin-6-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[2-(3-hydroxynaphthalen-1-yl)-1H-indol-5-yl]azetidin-1-yl]prop-2-en-1-one;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-[2-(5-methyl-1H-indazol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]azetidin-1-yl]prop-2-en-1-one;2-(5-methyl-1H-indazol-4-yl)-5-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one has a molecular weight of 2254.68 g/mol, XLogP of 22.68, 18 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(3-hydroxynaphthalen-1-yl)-3,4-dihydro-1H-isoquinolin-6-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[2-(3-hydroxynaphthalen-1-yl)-1H-indol-5-yl]azetidin-1-yl]prop-2-en-1-one;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;1-[3-[2-(5-methyl-1H-indazol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]azetidin-1-yl]prop-2-en-1-one;2-(5-methyl-1H-indazol-4-yl)-5-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 158543226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).