tert-butyl 6-[(4-chlorophenyl)methoxy]-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-cyanopropan-2-yl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;4-hydroxybutyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C119H162ClF3N14O18 — CID 90841222

About tert-butyl 6-[(4-chlorophenyl)methoxy]-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-cyanopropan-2-yl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;4-hydroxybutyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-[(4-chlorophenyl)methoxy]-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-cyanopropan-2-yl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;4-hydroxybutyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 90841222) has the molecular formula C119H162ClF3N14O18 and a molecular weight of 2169.13 g/mol. Its IUPAC name is tert-butyl 6-[(4-chlorophenyl)methoxy]-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-cyanopropan-2-yl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;4-hydroxybutyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[(4-chlorophenyl)methoxy]-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-cyanopropan-2-yl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;4-hydroxybutyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 90841222
• Molecular Formula: C119H162ClF3N14O18
• Molecular Weight: 2169.13 g/mol
• Exact Mass: 2167.18
• IUPAC Name: tert-butyl 6-[(4-chlorophenyl)methoxy]-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-cyanopropan-2-yl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;4-hydroxybutyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC(C)N(CCNC(=O)C1c2ccc(OCc3ccc(Cl)cc3)cc2CCN1C(=O)OC(C)(C)C)C(C)C.CC(C)N(CCNC(=O)C1c2ccc(Oc3ccccc3)cc2CCN1C(=O)OC(C)(C)C#N)C(C)C.CC(C)N(CCNC(=O)C1c2ccc(Oc3ccccc3)cc2CCN1C(=O)OC(C)(C)C(=O)NCC(F)(F)F)C(C)C.CC(C)N(CCNC(=O)C1c2ccc(Oc3ccccc3)cc2CCN1C(=O)OCCCCO)C(C)C
• InChI: InChI=1S/C31H41F3N4O5.C30H42ClN3O4.C29H38N4O4.C29H41N3O5/c1-20(2)37(21(3)4)17-15-35-27(39)26-25-13-12-24(42-23-10-8-7-9-11-23)18-22(25)14-16-38(26)29(41)43-30(5,6)28(40)36-19-31(32,33)34;1-20(2)33(21(3)4)17-15-32-28(35)27-26-13-12-25(37-19-22-8-10-24(31)11-9-22)18-23(26)14-16-34(27)29(36)38-30(5,6)7;1-20(2)32(21(3)4)17-15-31-27(34)26-25-13-12-24(36-23-10-8-7-9-11-23)18-22(25)14-16-33(26)28(35)37-29(5,6)19-30;1-21(2)31(22(3)4)17-15-30-28(34)27-26-13-12-25(37-24-10-6-5-7-11-24)20-23(26)14-16-32(27)29(35)36-19-9-8-18-33/h7-13,18,20-21,26H,14-17,19H2,1-6H3,(H,35,39)(H,36,40);8-13,18,20-21,27H,14-17,19H2,1-7H3,(H,32,35);7-13,18,20-21,26H,14-17H2,1-6H3,(H,31,34);5-7,10-13,20-22,27,33H,8-9,14-19H2,1-4H3,(H,30,34)
• InChIKey: LDUQRAAOKZQING-UHFFFAOYSA-N
• XLogP: 20.77
• TPSA: 357.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 41
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2169.13
LogP ≤ 5	20.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(4-chlorophenyl)methoxy]-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-cyanopropan-2-yl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;4-hydroxybutyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 6-[(4-chlorophenyl)methoxy]-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-cyanopropan-2-yl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;4-hydroxybutyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 90841222) is tert-butyl 6-[(4-chlorophenyl)methoxy]-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-cyanopropan-2-yl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;4-hydroxybutyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[(4-chlorophenyl)methoxy]-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-cyanopropan-2-yl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;4-hydroxybutyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 6-[(4-chlorophenyl)methoxy]-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-cyanopropan-2-yl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;4-hydroxybutyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)N(CCNC(=O)C1c2ccc(OCc3ccc(Cl)cc3)cc2CCN1C(=O)OC(C)(C)C)C(C)C.CC(C)N(CCNC(=O)C1c2ccc(Oc3ccccc3)cc2CCN1C(=O)OC(C)(C)C#N)C(C)C.CC(C)N(CCNC(=O)C1c2ccc(Oc3ccccc3)cc2CCN1C(=O)OC(C)(C)C(=O)NCC(F)(F)F)C(C)C.CC(C)N(CCNC(=O)C1c2ccc(Oc3ccccc3)cc2CCN1C(=O)OCCCCO)C(C)C.

What is the InChIKey of tert-butyl 6-[(4-chlorophenyl)methoxy]-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-cyanopropan-2-yl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;4-hydroxybutyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is LDUQRAAOKZQING-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F3N4O5.C30H42ClN3O4.C29H38N4O4.C29H41N3O5/c1-20(2)37(21(3)4)17-15-35-27(39)26-25-13-12-24(42-23-10-8-7-9-11-23)18-22(25)14-16-38(26)29(41)43-30(5,6)28(40)36-19-31(32,33)34;1-20(2)33(21(3)4)17-15-32-28(35)27-26-13-12-25(37-19-22-8-10-24(31)11-9-22)18-23(26)14-16-34(27)29(36)38-30(5,6)7;1-20(2)32(21(3)4)17-15-31-27(34)26-25-13-12-24(36-23-10-8-7-9-11-23)18-22(25)14-16-33(26)28(35)37-29(5,6)19-30;1-21(2)31(22(3)4)17-15-30-28(34)27-26-13-12-25(37-24-10-6-5-7-11-24)20-23(26)14-16-32(27)29(35)36-19-9-8-18-33/h7-13,18,20-21,26H,14-17,19H2,1-6H3,(H,35,39)(H,36,40);8-13,18,20-21,27H,14-17,19H2,1-7H3,(H,32,35);7-13,18,20-21,26H,14-17H2,1-6H3,(H,31,34);5-7,10-13,20-22,27,33H,8-9,14-19H2,1-4H3,(H,30,34).

What are the key properties of tert-butyl 6-[(4-chlorophenyl)methoxy]-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-cyanopropan-2-yl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;4-hydroxybutyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl 6-[(4-chlorophenyl)methoxy]-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-cyanopropan-2-yl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;4-hydroxybutyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 2169.13 g/mol, XLogP of 20.77, 41 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[(4-chlorophenyl)methoxy]-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-cyanopropan-2-yl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;4-hydroxybutyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 90841222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).