1-[3-[3-(3-hydroxynaphthalen-1-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one;3-(3-hydroxynaphthalen-1-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one;3-(5-methyl-1H-indazol-4-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)isoquinolin-3-one

C94H82N14O9 — CID 157299621

About 1-[3-[3-(3-hydroxynaphthalen-1-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one;3-(3-hydroxynaphthalen-1-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one;3-(5-methyl-1H-indazol-4-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)isoquinolin-3-one

1-[3-[3-(3-hydroxynaphthalen-1-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one;3-(3-hydroxynaphthalen-1-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one;3-(5-methyl-1H-indazol-4-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)isoquinolin-3-one (PubChem CID 157299621) has the molecular formula C94H82N14O9 and a molecular weight of 1551.78 g/mol. Its IUPAC name is 1-[3-[3-(3-hydroxynaphthalen-1-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one;3-(3-hydroxynaphthalen-1-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one;3-(5-methyl-1H-indazol-4-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)isoquinolin-3-one.

Molecular Properties

• Compound Name: 1-[3-[3-(3-hydroxynaphthalen-1-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one;3-(3-hydroxynaphthalen-1-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one;3-(5-methyl-1H-indazol-4-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)isoquinolin-3-one
• PubChem CID: 157299621
• Molecular Formula: C94H82N14O9
• Molecular Weight: 1551.78 g/mol
• Exact Mass: 1550.64
• IUPAC Name: 1-[3-[3-(3-hydroxynaphthalen-1-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one;3-(3-hydroxynaphthalen-1-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one;3-(5-methyl-1H-indazol-4-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)isoquinolin-3-one
• SMILES: C=CC(=O)N1CC(c2ccc3c(c2)NC(=O)N(c2c(C)ccc4[nH]ncc24)C3)C1.C=CC(=O)N1CC(c2ccc3c(c2)NC(=O)N(c2cc(O)cc4ccccc24)C3)C1.C=CC(=O)N1CC(c2ccc3cc(-c4cc(O)cc5ccccc45)ncc3c2)C1.C=CC(=O)N1CC(c2ccc3cn(-c4c(C)ccc5[nH]ncc45)c(=O)cc3c2)C1
• InChI: InChI=1S/C25H20N2O2.C24H21N3O3.C23H20N4O2.C22H21N5O2/c1-2-25(29)27-14-20(15-27)16-7-8-17-11-24(26-13-19(17)9-16)23-12-21(28)10-18-5-3-4-6-22(18)23;1-2-23(29)26-12-18(13-26)15-7-8-17-14-27(24(30)25-21(17)10-15)22-11-19(28)9-16-5-3-4-6-20(16)22;1-3-21(28)26-11-18(12-26)15-5-6-16-13-27(22(29)9-17(16)8-15)23-14(2)4-7-20-19(23)10-24-25-20;1-3-20(28)26-10-16(11-26)14-5-6-15-12-27(22(29)24-19(15)8-14)21-13(2)4-7-18-17(21)9-23-25-18/h2-13,20,28H,1,14-15H2;2-11,18,28H,1,12-14H2,(H,25,30);3-10,13,18H,1,11-12H2,2H3,(H,24,25);3-9,16H,1,10-12H2,2H3,(H,23,25)(H,24,29)
• InChIKey: BBTCBNRXKDZBKY-UHFFFAOYSA-N
• XLogP: 15.90
• TPSA: 278.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1551.78
LogP ≤ 5	15.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(3-hydroxynaphthalen-1-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one;3-(3-hydroxynaphthalen-1-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one;3-(5-methyl-1H-indazol-4-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)isoquinolin-3-one?

The IUPAC name of 1-[3-[3-(3-hydroxynaphthalen-1-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one;3-(3-hydroxynaphthalen-1-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one;3-(5-methyl-1H-indazol-4-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)isoquinolin-3-one (CID 157299621) is 1-[3-[3-(3-hydroxynaphthalen-1-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one;3-(3-hydroxynaphthalen-1-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one;3-(5-methyl-1H-indazol-4-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)isoquinolin-3-one.

What is the SMILES notation for 1-[3-[3-(3-hydroxynaphthalen-1-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one;3-(3-hydroxynaphthalen-1-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one;3-(5-methyl-1H-indazol-4-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)isoquinolin-3-one?

The canonical SMILES for 1-[3-[3-(3-hydroxynaphthalen-1-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one;3-(3-hydroxynaphthalen-1-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one;3-(5-methyl-1H-indazol-4-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)isoquinolin-3-one is C=CC(=O)N1CC(c2ccc3c(c2)NC(=O)N(c2c(C)ccc4[nH]ncc24)C3)C1.C=CC(=O)N1CC(c2ccc3c(c2)NC(=O)N(c2cc(O)cc4ccccc24)C3)C1.C=CC(=O)N1CC(c2ccc3cc(-c4cc(O)cc5ccccc45)ncc3c2)C1.C=CC(=O)N1CC(c2ccc3cn(-c4c(C)ccc5[nH]ncc45)c(=O)cc3c2)C1.

What is the InChIKey of 1-[3-[3-(3-hydroxynaphthalen-1-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one;3-(3-hydroxynaphthalen-1-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one;3-(5-methyl-1H-indazol-4-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)isoquinolin-3-one?

The InChIKey is BBTCBNRXKDZBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O2.C24H21N3O3.C23H20N4O2.C22H21N5O2/c1-2-25(29)27-14-20(15-27)16-7-8-17-11-24(26-13-19(17)9-16)23-12-21(28)10-18-5-3-4-6-22(18)23;1-2-23(29)26-12-18(13-26)15-7-8-17-14-27(24(30)25-21(17)10-15)22-11-19(28)9-16-5-3-4-6-20(16)22;1-3-21(28)26-11-18(12-26)15-5-6-16-13-27(22(29)9-17(16)8-15)23-14(2)4-7-20-19(23)10-24-25-20;1-3-20(28)26-10-16(11-26)14-5-6-15-12-27(22(29)24-19(15)8-14)21-13(2)4-7-18-17(21)9-23-25-18/h2-13,20,28H,1,14-15H2;2-11,18,28H,1,12-14H2,(H,25,30);3-10,13,18H,1,11-12H2,2H3,(H,24,25);3-9,16H,1,10-12H2,2H3,(H,23,25)(H,24,29).

What are the key properties of 1-[3-[3-(3-hydroxynaphthalen-1-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one;3-(3-hydroxynaphthalen-1-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one;3-(5-methyl-1H-indazol-4-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)isoquinolin-3-one?

1-[3-[3-(3-hydroxynaphthalen-1-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one;3-(3-hydroxynaphthalen-1-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one;3-(5-methyl-1H-indazol-4-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)isoquinolin-3-one has a molecular weight of 1551.78 g/mol, XLogP of 15.90, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-(3-hydroxynaphthalen-1-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one;3-(3-hydroxynaphthalen-1-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one;3-(5-methyl-1H-indazol-4-yl)-7-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroquinazolin-2-one;2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)isoquinolin-3-one is sourced from PubChem (CID 157299621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).