N-(2-aminoethyl)-3-(3,5-dihydroxy-4-propan-2-ylphenyl)isoquinoline-6-carboxamide;3-butoxy-5-isoquinolin-3-yl-2-propan-2-ylphenol;3-(3,5-dimethoxy-4-propan-2-ylphenyl)isoquinoline;3-(3,5-dimethoxy-4-propan-2-ylphenyl)isoquinoline-6-carboxylic acid;5-isoquinolin-3-yl-2-propan-2-ylbenzene-1,3-diol;methyl 3-(3-methoxy-5-methyl-4-propan-2-ylphenyl)isoquinoline-6-carboxylate

C124H130N8O16 — CID 163562231

About N-(2-aminoethyl)-3-(3,5-dihydroxy-4-propan-2-ylphenyl)isoquinoline-6-carboxamide;3-butoxy-5-isoquinolin-3-yl-2-propan-2-ylphenol;3-(3,5-dimethoxy-4-propan-2-ylphenyl)isoquinoline;3-(3,5-dimethoxy-4-propan-2-ylphenyl)isoquinoline-6-carboxylic acid;5-isoquinolin-3-yl-2-propan-2-ylbenzene-1,3-diol;methyl 3-(3-methoxy-5-methyl-4-propan-2-ylphenyl)isoquinoline-6-carboxylate

N-(2-aminoethyl)-3-(3,5-dihydroxy-4-propan-2-ylphenyl)isoquinoline-6-carboxamide;3-butoxy-5-isoquinolin-3-yl-2-propan-2-ylphenol;3-(3,5-dimethoxy-4-propan-2-ylphenyl)isoquinoline;3-(3,5-dimethoxy-4-propan-2-ylphenyl)isoquinoline-6-carboxylic acid;5-isoquinolin-3-yl-2-propan-2-ylbenzene-1,3-diol;methyl 3-(3-methoxy-5-methyl-4-propan-2-ylphenyl)isoquinoline-6-carboxylate (PubChem CID 163562231) has the molecular formula C124H130N8O16 and a molecular weight of 1988.44 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-(3,5-dihydroxy-4-propan-2-ylphenyl)isoquinoline-6-carboxamide;3-butoxy-5-isoquinolin-3-yl-2-propan-2-ylphenol;3-(3,5-dimethoxy-4-propan-2-ylphenyl)isoquinoline;3-(3,5-dimethoxy-4-propan-2-ylphenyl)isoquinoline-6-carboxylic acid;5-isoquinolin-3-yl-2-propan-2-ylbenzene-1,3-diol;methyl 3-(3-methoxy-5-methyl-4-propan-2-ylphenyl)isoquinoline-6-carboxylate.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-3-(3,5-dihydroxy-4-propan-2-ylphenyl)isoquinoline-6-carboxamide;3-butoxy-5-isoquinolin-3-yl-2-propan-2-ylphenol;3-(3,5-dimethoxy-4-propan-2-ylphenyl)isoquinoline;3-(3,5-dimethoxy-4-propan-2-ylphenyl)isoquinoline-6-carboxylic acid;5-isoquinolin-3-yl-2-propan-2-ylbenzene-1,3-diol;methyl 3-(3-methoxy-5-methyl-4-propan-2-ylphenyl)isoquinoline-6-carboxylate
• PubChem CID: 163562231
• Molecular Formula: C124H130N8O16
• Molecular Weight: 1988.44 g/mol
• Exact Mass: 1986.96
• IUPAC Name: N-(2-aminoethyl)-3-(3,5-dihydroxy-4-propan-2-ylphenyl)isoquinoline-6-carboxamide;3-butoxy-5-isoquinolin-3-yl-2-propan-2-ylphenol;3-(3,5-dimethoxy-4-propan-2-ylphenyl)isoquinoline;3-(3,5-dimethoxy-4-propan-2-ylphenyl)isoquinoline-6-carboxylic acid;5-isoquinolin-3-yl-2-propan-2-ylbenzene-1,3-diol;methyl 3-(3-methoxy-5-methyl-4-propan-2-ylphenyl)isoquinoline-6-carboxylate
• SMILES: CC(C)c1c(O)cc(-c2cc3cc(C(=O)NCCN)ccc3cn2)cc1O.CC(C)c1c(O)cc(-c2cc3ccccc3cn2)cc1O.CCCCOc1cc(-c2cc3ccccc3cn2)cc(O)c1C(C)C.COC(=O)c1ccc2cnc(-c3cc(C)c(C(C)C)c(OC)c3)cc2c1.COc1cc(-c2cc3cc(C(=O)O)ccc3cn2)cc(OC)c1C(C)C.COc1cc(-c2cc3ccccc3cn2)cc(OC)c1C(C)C
• InChI: InChI=1S/C22H23NO3.C22H25NO2.C21H23N3O3.C21H21NO4.C20H21NO2.C18H17NO2/c1-13(2)21-14(3)8-18(11-20(21)25-4)19-10-17-9-15(22(24)26-5)6-7-16(17)12-23-19;1-4-5-10-25-21-13-18(12-20(24)22(21)15(2)3)19-11-16-8-6-7-9-17(16)14-23-19;1-12(2)20-18(25)9-16(10-19(20)26)17-8-15-7-13(21(27)23-6-5-22)3-4-14(15)11-24-17;1-12(2)20-18(25-3)9-16(10-19(20)26-4)17-8-15-7-13(21(23)24)5-6-14(15)11-22-17;1-13(2)20-18(22-3)10-16(11-19(20)23-4)17-9-14-7-5-6-8-15(14)12-21-17;1-11(2)18-16(20)8-14(9-17(18)21)15-7-12-5-3-4-6-13(12)10-19-15/h6-13H,1-5H3;6-9,11-15,24H,4-5,10H2,1-3H3;3-4,7-12,25-26H,5-6,22H2,1-2H3,(H,23,27);5-12H,1-4H3,(H,23,24);5-13H,1-4H3;3-11,20-21H,1-2H3
• InChIKey: FSERAJCETUDQEF-UHFFFAOYSA-N
• XLogP: 28.38
• TPSA: 352.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1988.44
LogP ≤ 5	28.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-(3,5-dihydroxy-4-propan-2-ylphenyl)isoquinoline-6-carboxamide;3-butoxy-5-isoquinolin-3-yl-2-propan-2-ylphenol;3-(3,5-dimethoxy-4-propan-2-ylphenyl)isoquinoline;3-(3,5-dimethoxy-4-propan-2-ylphenyl)isoquinoline-6-carboxylic acid;5-isoquinolin-3-yl-2-propan-2-ylbenzene-1,3-diol;methyl 3-(3-methoxy-5-methyl-4-propan-2-ylphenyl)isoquinoline-6-carboxylate?

The IUPAC name of N-(2-aminoethyl)-3-(3,5-dihydroxy-4-propan-2-ylphenyl)isoquinoline-6-carboxamide;3-butoxy-5-isoquinolin-3-yl-2-propan-2-ylphenol;3-(3,5-dimethoxy-4-propan-2-ylphenyl)isoquinoline;3-(3,5-dimethoxy-4-propan-2-ylphenyl)isoquinoline-6-carboxylic acid;5-isoquinolin-3-yl-2-propan-2-ylbenzene-1,3-diol;methyl 3-(3-methoxy-5-methyl-4-propan-2-ylphenyl)isoquinoline-6-carboxylate (CID 163562231) is N-(2-aminoethyl)-3-(3,5-dihydroxy-4-propan-2-ylphenyl)isoquinoline-6-carboxamide;3-butoxy-5-isoquinolin-3-yl-2-propan-2-ylphenol;3-(3,5-dimethoxy-4-propan-2-ylphenyl)isoquinoline;3-(3,5-dimethoxy-4-propan-2-ylphenyl)isoquinoline-6-carboxylic acid;5-isoquinolin-3-yl-2-propan-2-ylbenzene-1,3-diol;methyl 3-(3-methoxy-5-methyl-4-propan-2-ylphenyl)isoquinoline-6-carboxylate.

What is the SMILES notation for N-(2-aminoethyl)-3-(3,5-dihydroxy-4-propan-2-ylphenyl)isoquinoline-6-carboxamide;3-butoxy-5-isoquinolin-3-yl-2-propan-2-ylphenol;3-(3,5-dimethoxy-4-propan-2-ylphenyl)isoquinoline;3-(3,5-dimethoxy-4-propan-2-ylphenyl)isoquinoline-6-carboxylic acid;5-isoquinolin-3-yl-2-propan-2-ylbenzene-1,3-diol;methyl 3-(3-methoxy-5-methyl-4-propan-2-ylphenyl)isoquinoline-6-carboxylate?

The canonical SMILES for N-(2-aminoethyl)-3-(3,5-dihydroxy-4-propan-2-ylphenyl)isoquinoline-6-carboxamide;3-butoxy-5-isoquinolin-3-yl-2-propan-2-ylphenol;3-(3,5-dimethoxy-4-propan-2-ylphenyl)isoquinoline;3-(3,5-dimethoxy-4-propan-2-ylphenyl)isoquinoline-6-carboxylic acid;5-isoquinolin-3-yl-2-propan-2-ylbenzene-1,3-diol;methyl 3-(3-methoxy-5-methyl-4-propan-2-ylphenyl)isoquinoline-6-carboxylate is CC(C)c1c(O)cc(-c2cc3cc(C(=O)NCCN)ccc3cn2)cc1O.CC(C)c1c(O)cc(-c2cc3ccccc3cn2)cc1O.CCCCOc1cc(-c2cc3ccccc3cn2)cc(O)c1C(C)C.COC(=O)c1ccc2cnc(-c3cc(C)c(C(C)C)c(OC)c3)cc2c1.COc1cc(-c2cc3cc(C(=O)O)ccc3cn2)cc(OC)c1C(C)C.COc1cc(-c2cc3ccccc3cn2)cc(OC)c1C(C)C.

What is the InChIKey of N-(2-aminoethyl)-3-(3,5-dihydroxy-4-propan-2-ylphenyl)isoquinoline-6-carboxamide;3-butoxy-5-isoquinolin-3-yl-2-propan-2-ylphenol;3-(3,5-dimethoxy-4-propan-2-ylphenyl)isoquinoline;3-(3,5-dimethoxy-4-propan-2-ylphenyl)isoquinoline-6-carboxylic acid;5-isoquinolin-3-yl-2-propan-2-ylbenzene-1,3-diol;methyl 3-(3-methoxy-5-methyl-4-propan-2-ylphenyl)isoquinoline-6-carboxylate?

The InChIKey is FSERAJCETUDQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3.C22H25NO2.C21H23N3O3.C21H21NO4.C20H21NO2.C18H17NO2/c1-13(2)21-14(3)8-18(11-20(21)25-4)19-10-17-9-15(22(24)26-5)6-7-16(17)12-23-19;1-4-5-10-25-21-13-18(12-20(24)22(21)15(2)3)19-11-16-8-6-7-9-17(16)14-23-19;1-12(2)20-18(25)9-16(10-19(20)26)17-8-15-7-13(21(27)23-6-5-22)3-4-14(15)11-24-17;1-12(2)20-18(25-3)9-16(10-19(20)26-4)17-8-15-7-13(21(23)24)5-6-14(15)11-22-17;1-13(2)20-18(22-3)10-16(11-19(20)23-4)17-9-14-7-5-6-8-15(14)12-21-17;1-11(2)18-16(20)8-14(9-17(18)21)15-7-12-5-3-4-6-13(12)10-19-15/h6-13H,1-5H3;6-9,11-15,24H,4-5,10H2,1-3H3;3-4,7-12,25-26H,5-6,22H2,1-2H3,(H,23,27);5-12H,1-4H3,(H,23,24);5-13H,1-4H3;3-11,20-21H,1-2H3.

What are the key properties of N-(2-aminoethyl)-3-(3,5-dihydroxy-4-propan-2-ylphenyl)isoquinoline-6-carboxamide;3-butoxy-5-isoquinolin-3-yl-2-propan-2-ylphenol;3-(3,5-dimethoxy-4-propan-2-ylphenyl)isoquinoline;3-(3,5-dimethoxy-4-propan-2-ylphenyl)isoquinoline-6-carboxylic acid;5-isoquinolin-3-yl-2-propan-2-ylbenzene-1,3-diol;methyl 3-(3-methoxy-5-methyl-4-propan-2-ylphenyl)isoquinoline-6-carboxylate?

N-(2-aminoethyl)-3-(3,5-dihydroxy-4-propan-2-ylphenyl)isoquinoline-6-carboxamide;3-butoxy-5-isoquinolin-3-yl-2-propan-2-ylphenol;3-(3,5-dimethoxy-4-propan-2-ylphenyl)isoquinoline;3-(3,5-dimethoxy-4-propan-2-ylphenyl)isoquinoline-6-carboxylic acid;5-isoquinolin-3-yl-2-propan-2-ylbenzene-1,3-diol;methyl 3-(3-methoxy-5-methyl-4-propan-2-ylphenyl)isoquinoline-6-carboxylate has a molecular weight of 1988.44 g/mol, XLogP of 28.38, 26 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-3-(3,5-dihydroxy-4-propan-2-ylphenyl)isoquinoline-6-carboxamide;3-butoxy-5-isoquinolin-3-yl-2-propan-2-ylphenol;3-(3,5-dimethoxy-4-propan-2-ylphenyl)isoquinoline;3-(3,5-dimethoxy-4-propan-2-ylphenyl)isoquinoline-6-carboxylic acid;5-isoquinolin-3-yl-2-propan-2-ylbenzene-1,3-diol;methyl 3-(3-methoxy-5-methyl-4-propan-2-ylphenyl)isoquinoline-6-carboxylate is sourced from PubChem (CID 163562231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).