tert-butyl 6-(3-acetamidophenoxy)-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-(3-methoxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[2-[di(propan-2-yl)amino]ethyl]-2-(3-oxo-1,2-dihydroindene-1-carbonyl)-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide;N-[2-[di(propan-2-yl)amino]ethyl]-2-(4-oxo-2-phenylpentanoyl)-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide

C130H169N13O18 — CID 91250288

About tert-butyl 6-(3-acetamidophenoxy)-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-(3-methoxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[2-[di(propan-2-yl)amino]ethyl]-2-(3-oxo-1,2-dihydroindene-1-carbonyl)-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide;N-[2-[di(propan-2-yl)amino]ethyl]-2-(4-oxo-2-phenylpentanoyl)-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide

tert-butyl 6-(3-acetamidophenoxy)-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-(3-methoxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[2-[di(propan-2-yl)amino]ethyl]-2-(3-oxo-1,2-dihydroindene-1-carbonyl)-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide;N-[2-[di(propan-2-yl)amino]ethyl]-2-(4-oxo-2-phenylpentanoyl)-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 91250288) has the molecular formula C130H169N13O18 and a molecular weight of 2201.85 g/mol. Its IUPAC name is tert-butyl 6-(3-acetamidophenoxy)-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-(3-methoxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[2-[di(propan-2-yl)amino]ethyl]-2-(3-oxo-1,2-dihydroindene-1-carbonyl)-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide;N-[2-[di(propan-2-yl)amino]ethyl]-2-(4-oxo-2-phenylpentanoyl)-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

• Compound Name: tert-butyl 6-(3-acetamidophenoxy)-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-(3-methoxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[2-[di(propan-2-yl)amino]ethyl]-2-(3-oxo-1,2-dihydroindene-1-carbonyl)-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide;N-[2-[di(propan-2-yl)amino]ethyl]-2-(4-oxo-2-phenylpentanoyl)-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
• PubChem CID: 91250288
• Molecular Formula: C130H169N13O18
• Molecular Weight: 2201.85 g/mol
• Exact Mass: 2200.27
• IUPAC Name: tert-butyl 6-(3-acetamidophenoxy)-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-(3-methoxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[2-[di(propan-2-yl)amino]ethyl]-2-(3-oxo-1,2-dihydroindene-1-carbonyl)-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide;N-[2-[di(propan-2-yl)amino]ethyl]-2-(4-oxo-2-phenylpentanoyl)-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
• SMILES: CC(=O)CC(C(=O)N1CCc2cc(Oc3ccccc3)ccc2C1C(=O)NCCN(C(C)C)C(C)C)c1ccccc1.CC(=O)Nc1cccc(Oc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3C(=O)NCCN(C(C)C)C(C)C)c1.CC(C)N(CCNC(=O)C1c2ccc(Oc3ccccc3)cc2CCN1C(=O)C1CC(=O)c2ccccc21)C(C)C.COc1cccc(Oc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3C(=O)NCCN(C(C)C)C(C)C)c1
• InChI: InChI=1S/C35H43N3O4.C34H39N3O4.C31H44N4O5.C30H43N3O5/c1-24(2)37(25(3)4)21-19-36-34(40)33-31-17-16-30(42-29-14-10-7-11-15-29)23-28(31)18-20-38(33)35(41)32(22-26(5)39)27-12-8-6-9-13-27;1-22(2)36(23(3)4)19-17-35-33(39)32-27-15-14-26(41-25-10-6-5-7-11-25)20-24(27)16-18-37(32)34(40)30-21-31(38)29-13-9-8-12-28(29)30;1-20(2)34(21(3)4)17-15-32-29(37)28-27-13-12-26(39-25-11-9-10-24(19-25)33-22(5)36)18-23(27)14-16-35(28)30(38)40-31(6,7)8;1-20(2)32(21(3)4)17-15-31-28(34)27-26-13-12-25(37-24-11-9-10-23(19-24)36-8)18-22(26)14-16-33(27)29(35)38-30(5,6)7/h6-17,23-25,32-33H,18-22H2,1-5H3,(H,36,40);5-15,20,22-23,30,32H,16-19,21H2,1-4H3,(H,35,39);9-13,18-21,28H,14-17H2,1-8H3,(H,32,37)(H,33,36);9-13,18-21,27H,14-17H2,1-8H3,(H,31,34)
• InChIKey: PAHREOAGHLCCPY-UHFFFAOYSA-N
• XLogP: 22.48
• TPSA: 338.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 39
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2201.85
LogP ≤ 5	22.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(3-acetamidophenoxy)-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-(3-methoxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[2-[di(propan-2-yl)amino]ethyl]-2-(3-oxo-1,2-dihydroindene-1-carbonyl)-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide;N-[2-[di(propan-2-yl)amino]ethyl]-2-(4-oxo-2-phenylpentanoyl)-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The IUPAC name of tert-butyl 6-(3-acetamidophenoxy)-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-(3-methoxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[2-[di(propan-2-yl)amino]ethyl]-2-(3-oxo-1,2-dihydroindene-1-carbonyl)-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide;N-[2-[di(propan-2-yl)amino]ethyl]-2-(4-oxo-2-phenylpentanoyl)-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 91250288) is tert-butyl 6-(3-acetamidophenoxy)-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-(3-methoxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[2-[di(propan-2-yl)amino]ethyl]-2-(3-oxo-1,2-dihydroindene-1-carbonyl)-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide;N-[2-[di(propan-2-yl)amino]ethyl]-2-(4-oxo-2-phenylpentanoyl)-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide.

What is the SMILES notation for tert-butyl 6-(3-acetamidophenoxy)-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-(3-methoxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[2-[di(propan-2-yl)amino]ethyl]-2-(3-oxo-1,2-dihydroindene-1-carbonyl)-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide;N-[2-[di(propan-2-yl)amino]ethyl]-2-(4-oxo-2-phenylpentanoyl)-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The canonical SMILES for tert-butyl 6-(3-acetamidophenoxy)-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-(3-methoxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[2-[di(propan-2-yl)amino]ethyl]-2-(3-oxo-1,2-dihydroindene-1-carbonyl)-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide;N-[2-[di(propan-2-yl)amino]ethyl]-2-(4-oxo-2-phenylpentanoyl)-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide is CC(=O)CC(C(=O)N1CCc2cc(Oc3ccccc3)ccc2C1C(=O)NCCN(C(C)C)C(C)C)c1ccccc1.CC(=O)Nc1cccc(Oc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3C(=O)NCCN(C(C)C)C(C)C)c1.CC(C)N(CCNC(=O)C1c2ccc(Oc3ccccc3)cc2CCN1C(=O)C1CC(=O)c2ccccc21)C(C)C.COc1cccc(Oc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3C(=O)NCCN(C(C)C)C(C)C)c1.

What is the InChIKey of tert-butyl 6-(3-acetamidophenoxy)-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-(3-methoxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[2-[di(propan-2-yl)amino]ethyl]-2-(3-oxo-1,2-dihydroindene-1-carbonyl)-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide;N-[2-[di(propan-2-yl)amino]ethyl]-2-(4-oxo-2-phenylpentanoyl)-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The InChIKey is PAHREOAGHLCCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O4.C34H39N3O4.C31H44N4O5.C30H43N3O5/c1-24(2)37(25(3)4)21-19-36-34(40)33-31-17-16-30(42-29-14-10-7-11-15-29)23-28(31)18-20-38(33)35(41)32(22-26(5)39)27-12-8-6-9-13-27;1-22(2)36(23(3)4)19-17-35-33(39)32-27-15-14-26(41-25-10-6-5-7-11-25)20-24(27)16-18-37(32)34(40)30-21-31(38)29-13-9-8-12-28(29)30;1-20(2)34(21(3)4)17-15-32-29(37)28-27-13-12-26(39-25-11-9-10-24(19-25)33-22(5)36)18-23(27)14-16-35(28)30(38)40-31(6,7)8;1-20(2)32(21(3)4)17-15-31-28(34)27-26-13-12-25(37-24-11-9-10-23(19-24)36-8)18-22(26)14-16-33(27)29(35)38-30(5,6)7/h6-17,23-25,32-33H,18-22H2,1-5H3,(H,36,40);5-15,20,22-23,30,32H,16-19,21H2,1-4H3,(H,35,39);9-13,18-21,28H,14-17H2,1-8H3,(H,32,37)(H,33,36);9-13,18-21,27H,14-17H2,1-8H3,(H,31,34).

What are the key properties of tert-butyl 6-(3-acetamidophenoxy)-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-(3-methoxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[2-[di(propan-2-yl)amino]ethyl]-2-(3-oxo-1,2-dihydroindene-1-carbonyl)-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide;N-[2-[di(propan-2-yl)amino]ethyl]-2-(4-oxo-2-phenylpentanoyl)-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?

tert-butyl 6-(3-acetamidophenoxy)-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-(3-methoxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[2-[di(propan-2-yl)amino]ethyl]-2-(3-oxo-1,2-dihydroindene-1-carbonyl)-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide;N-[2-[di(propan-2-yl)amino]ethyl]-2-(4-oxo-2-phenylpentanoyl)-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 2201.85 g/mol, XLogP of 22.48, 39 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-(3-acetamidophenoxy)-1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-(3-methoxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[2-[di(propan-2-yl)amino]ethyl]-2-(3-oxo-1,2-dihydroindene-1-carbonyl)-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide;N-[2-[di(propan-2-yl)amino]ethyl]-2-(4-oxo-2-phenylpentanoyl)-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 91250288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).