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

C91H80N14O7 — CID 159480628

IUPAC2-(5-hydroxy-2-methylphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;1-[3-[2-(3-hydroxynaphthalen-1-yl)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[3-(5-methyl-1H-indazol-4-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[2-(5-methyl-1H-indazol-4-yl)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(c2ccc3c(c2)CCN(c2cc(O)ccc2C)C3=O)C1.C=CC(=O)N1CC(c2ccc3cc(-c4c(C)ccc5[nH]ncc45)ncc3c2)C1.C=CC(=O)N1CC(c2ccc3nc(-c4c(C)ccc5[nH]ncc45)ncc3c2)C1.C=CC(=O)N1CC(c2ccc3nc(-c4cc(O)cc5ccccc45)ncc3c2)C1
InChIInChI=1S/C24H19N3O2.C23H20N4O.C22H19N5O.C22H22N2O3/c1-2-23(29)27-13-18(14-27)15-7-8-22-17(9-15)12-25-24(26-22)21-11-19(28)10-16-5-3-4-6-20(16)21;1-3-22(28)27-12-18(13-27)15-5-6-16-9-21(24-10-17(16)8-15)23-14(2)4-7-20-19(23)11-25-26-20;1-3-20(28)27-11-16(12-27)14-5-7-18-15(8-14)9-23-22(25-18)21-13(2)4-6-19-17(21)10-24-26-19;1-3-21(26)23-12-17(13-23)15-5-7-19-16(10-15)8-9-24(22(19)27)20-11-18(25)6-4-14(20)2/h2-12,18,28H,1,13-14H2;3-11,18H,1,12-13H2,2H3,(H,25,26);3-10,16H,1,11-12H2,2H3,(H,24,26);3-7,10-11,17,25H,1,8-9,12-13H2,2H3
InChIKeyLWYMBVRSJUBPNK-UHFFFAOYSA-N
MW1481.73 g/mol
LogP15.07
Rot. Bonds12

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

2-(5-hydroxy-2-methylphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;1-[3-[2-(3-hydroxynaphthalen-1-yl)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[3-(5-methyl-1H-indazol-4-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[2-(5-methyl-1H-indazol-4-yl)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 159480628) has the molecular formula C91H80N14O7 and a molecular weight of 1481.73 g/mol. Its IUPAC name is 2-(5-hydroxy-2-methylphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;1-[3-[2-(3-hydroxynaphthalen-1-yl)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[3-(5-methyl-1H-indazol-4-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[2-(5-methyl-1H-indazol-4-yl)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-(5-hydroxy-2-methylphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;1-[3-[2-(3-hydroxynaphthalen-1-yl)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[3-(5-methyl-1H-indazol-4-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[2-(5-methyl-1H-indazol-4-yl)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one
PubChem CID159480628
Molecular FormulaC91H80N14O7
Molecular Weight1481.73 g/mol
Exact Mass1480.63
IUPAC Name2-(5-hydroxy-2-methylphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;1-[3-[2-(3-hydroxynaphthalen-1-yl)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[3-(5-methyl-1H-indazol-4-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[2-(5-methyl-1H-indazol-4-yl)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(c2ccc3c(c2)CCN(c2cc(O)ccc2C)C3=O)C1.C=CC(=O)N1CC(c2ccc3cc(-c4c(C)ccc5[nH]ncc45)ncc3c2)C1.C=CC(=O)N1CC(c2ccc3nc(-c4c(C)ccc5[nH]ncc45)ncc3c2)C1.C=CC(=O)N1CC(c2ccc3nc(-c4cc(O)cc5ccccc45)ncc3c2)C1
InChIInChI=1S/C24H19N3O2.C23H20N4O.C22H19N5O.C22H22N2O3/c1-2-23(29)27-13-18(14-27)15-7-8-22-17(9-15)12-25-24(26-22)21-11-19(28)10-16-5-3-4-6-20(16)21;1-3-22(28)27-12-18(13-27)15-5-6-16-9-21(24-10-17(16)8-15)23-14(2)4-7-20-19(23)11-25-26-20;1-3-20(28)27-11-16(12-27)14-5-7-18-15(8-14)9-23-22(25-18)21-13(2)4-6-19-17(21)10-24-26-19;1-3-21(26)23-12-17(13-23)15-5-7-19-16(10-15)8-9-24(22(19)27)20-11-18(25)6-4-14(20)2/h2-12,18,28H,1,13-14H2;3-11,18H,1,12-13H2,2H3,(H,25,26);3-10,16H,1,11-12H2,2H3,(H,24,26);3-7,10-11,17,25H,1,8-9,12-13H2,2H3
InChIKeyLWYMBVRSJUBPNK-UHFFFAOYSA-N
XLogP15.07
TPSA263.82 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms112
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001481.73
LogP ≤ 515.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-(5-hydroxy-2-methylphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;1-[3-[2-(3-hydroxynaphthalen-1-yl)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[3-(5-methyl-1H-indazol-4-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[2-(5-methyl-1H-indazol-4-yl)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-2-methylphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;1-[3-[2-(3-hydroxynaphthalen-1-yl)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[3-(5-methyl-1H-indazol-4-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[2-(5-methyl-1H-indazol-4-yl)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-(5-hydroxy-2-methylphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;1-[3-[2-(3-hydroxynaphthalen-1-yl)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[3-(5-methyl-1H-indazol-4-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[2-(5-methyl-1H-indazol-4-yl)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one (CID 159480628) is 2-(5-hydroxy-2-methylphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;1-[3-[2-(3-hydroxynaphthalen-1-yl)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[3-(5-methyl-1H-indazol-4-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[2-(5-methyl-1H-indazol-4-yl)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-(5-hydroxy-2-methylphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;1-[3-[2-(3-hydroxynaphthalen-1-yl)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[3-(5-methyl-1H-indazol-4-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[2-(5-methyl-1H-indazol-4-yl)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-(5-hydroxy-2-methylphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;1-[3-[2-(3-hydroxynaphthalen-1-yl)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[3-(5-methyl-1H-indazol-4-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[2-(5-methyl-1H-indazol-4-yl)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(c2ccc3c(c2)CCN(c2cc(O)ccc2C)C3=O)C1.C=CC(=O)N1CC(c2ccc3cc(-c4c(C)ccc5[nH]ncc45)ncc3c2)C1.C=CC(=O)N1CC(c2ccc3nc(-c4c(C)ccc5[nH]ncc45)ncc3c2)C1.C=CC(=O)N1CC(c2ccc3nc(-c4cc(O)cc5ccccc45)ncc3c2)C1.
What is the InChIKey of 2-(5-hydroxy-2-methylphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;1-[3-[2-(3-hydroxynaphthalen-1-yl)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[3-(5-methyl-1H-indazol-4-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[2-(5-methyl-1H-indazol-4-yl)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is LWYMBVRSJUBPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O2.C23H20N4O.C22H19N5O.C22H22N2O3/c1-2-23(29)27-13-18(14-27)15-7-8-22-17(9-15)12-25-24(26-22)21-11-19(28)10-16-5-3-4-6-20(16)21;1-3-22(28)27-12-18(13-27)15-5-6-16-9-21(24-10-17(16)8-15)23-14(2)4-7-20-19(23)11-25-26-20;1-3-20(28)27-11-16(12-27)14-5-7-18-15(8-14)9-23-22(25-18)21-13(2)4-6-19-17(21)10-24-26-19;1-3-21(26)23-12-17(13-23)15-5-7-19-16(10-15)8-9-24(22(19)27)20-11-18(25)6-4-14(20)2/h2-12,18,28H,1,13-14H2;3-11,18H,1,12-13H2,2H3,(H,25,26);3-10,16H,1,11-12H2,2H3,(H,24,26);3-7,10-11,17,25H,1,8-9,12-13H2,2H3.
What are the key properties of 2-(5-hydroxy-2-methylphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;1-[3-[2-(3-hydroxynaphthalen-1-yl)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[3-(5-methyl-1H-indazol-4-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[2-(5-methyl-1H-indazol-4-yl)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one?
2-(5-hydroxy-2-methylphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;1-[3-[2-(3-hydroxynaphthalen-1-yl)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[3-(5-methyl-1H-indazol-4-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[2-(5-methyl-1H-indazol-4-yl)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 1481.73 g/mol, XLogP of 15.07, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-2-methylphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one;1-[3-[2-(3-hydroxynaphthalen-1-yl)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[3-(5-methyl-1H-indazol-4-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one;1-[3-[2-(5-methyl-1H-indazol-4-yl)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 159480628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).