tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-4-isoquinolin-6-yl-3-oxobutyl]carbamate;2,4-dimethylbenzoic acid;[4-[4-isoquinolin-6-yl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutan-2-yl]phenyl]methyl 2,4-dimethylbenzoate

C68H74N4O11 — CID 157222659

About tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-4-isoquinolin-6-yl-3-oxobutyl]carbamate;2,4-dimethylbenzoic acid;[4-[4-isoquinolin-6-yl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutan-2-yl]phenyl]methyl 2,4-dimethylbenzoate

tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-4-isoquinolin-6-yl-3-oxobutyl]carbamate;2,4-dimethylbenzoic acid;[4-[4-isoquinolin-6-yl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutan-2-yl]phenyl]methyl 2,4-dimethylbenzoate (PubChem CID 157222659) has the molecular formula C68H74N4O11 and a molecular weight of 1123.36 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-4-isoquinolin-6-yl-3-oxobutyl]carbamate;2,4-dimethylbenzoic acid;[4-[4-isoquinolin-6-yl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutan-2-yl]phenyl]methyl 2,4-dimethylbenzoate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-4-isoquinolin-6-yl-3-oxobutyl]carbamate;2,4-dimethylbenzoic acid;[4-[4-isoquinolin-6-yl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutan-2-yl]phenyl]methyl 2,4-dimethylbenzoate
• PubChem CID: 157222659
• Molecular Formula: C68H74N4O11
• Molecular Weight: 1123.36 g/mol
• Exact Mass: 1122.54
• IUPAC Name: tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-4-isoquinolin-6-yl-3-oxobutyl]carbamate;2,4-dimethylbenzoic acid;[4-[4-isoquinolin-6-yl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutan-2-yl]phenyl]methyl 2,4-dimethylbenzoate
• SMILES: CC(C)(C)OC(=O)NCC(C(=O)Cc1ccc2cnccc2c1)c1ccc(CO)cc1.Cc1ccc(C(=O)O)c(C)c1.Cc1ccc(C(=O)OCc2ccc(C(CNC(=O)OC(C)(C)C)C(=O)Cc3ccc4cnccc4c3)cc2)c(C)c1
• InChI: InChI=1S/C34H36N2O5.C25H28N2O4.C9H10O2/c1-22-6-13-29(23(2)16-22)32(38)40-21-24-7-10-26(11-8-24)30(20-36-33(39)41-34(3,4)5)31(37)18-25-9-12-28-19-35-15-14-27(28)17-25;1-25(2,3)31-24(30)27-15-22(19-7-4-17(16-28)5-8-19)23(29)13-18-6-9-21-14-26-11-10-20(21)12-18;1-6-3-4-8(9(10)11)7(2)5-6/h6-17,19,30H,18,20-21H2,1-5H3,(H,36,39);4-12,14,22,28H,13,15-16H2,1-3H3,(H,27,30);3-5H,1-2H3,(H,10,11)
• InChIKey: ATEFPDKKKPCMFH-UHFFFAOYSA-N
• XLogP: 12.78
• TPSA: 220.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.36
LogP ≤ 5	12.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-4-isoquinolin-6-yl-3-oxobutyl]carbamate;2,4-dimethylbenzoic acid;[4-[4-isoquinolin-6-yl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutan-2-yl]phenyl]methyl 2,4-dimethylbenzoate?

The IUPAC name of tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-4-isoquinolin-6-yl-3-oxobutyl]carbamate;2,4-dimethylbenzoic acid;[4-[4-isoquinolin-6-yl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutan-2-yl]phenyl]methyl 2,4-dimethylbenzoate (CID 157222659) is tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-4-isoquinolin-6-yl-3-oxobutyl]carbamate;2,4-dimethylbenzoic acid;[4-[4-isoquinolin-6-yl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutan-2-yl]phenyl]methyl 2,4-dimethylbenzoate.

What is the SMILES notation for tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-4-isoquinolin-6-yl-3-oxobutyl]carbamate;2,4-dimethylbenzoic acid;[4-[4-isoquinolin-6-yl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutan-2-yl]phenyl]methyl 2,4-dimethylbenzoate?

The canonical SMILES for tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-4-isoquinolin-6-yl-3-oxobutyl]carbamate;2,4-dimethylbenzoic acid;[4-[4-isoquinolin-6-yl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutan-2-yl]phenyl]methyl 2,4-dimethylbenzoate is CC(C)(C)OC(=O)NCC(C(=O)Cc1ccc2cnccc2c1)c1ccc(CO)cc1.Cc1ccc(C(=O)O)c(C)c1.Cc1ccc(C(=O)OCc2ccc(C(CNC(=O)OC(C)(C)C)C(=O)Cc3ccc4cnccc4c3)cc2)c(C)c1.

What is the InChIKey of tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-4-isoquinolin-6-yl-3-oxobutyl]carbamate;2,4-dimethylbenzoic acid;[4-[4-isoquinolin-6-yl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutan-2-yl]phenyl]methyl 2,4-dimethylbenzoate?

The InChIKey is ATEFPDKKKPCMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O5.C25H28N2O4.C9H10O2/c1-22-6-13-29(23(2)16-22)32(38)40-21-24-7-10-26(11-8-24)30(20-36-33(39)41-34(3,4)5)31(37)18-25-9-12-28-19-35-15-14-27(28)17-25;1-25(2,3)31-24(30)27-15-22(19-7-4-17(16-28)5-8-19)23(29)13-18-6-9-21-14-26-11-10-20(21)12-18;1-6-3-4-8(9(10)11)7(2)5-6/h6-17,19,30H,18,20-21H2,1-5H3,(H,36,39);4-12,14,22,28H,13,15-16H2,1-3H3,(H,27,30);3-5H,1-2H3,(H,10,11).

What are the key properties of tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-4-isoquinolin-6-yl-3-oxobutyl]carbamate;2,4-dimethylbenzoic acid;[4-[4-isoquinolin-6-yl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutan-2-yl]phenyl]methyl 2,4-dimethylbenzoate?

tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-4-isoquinolin-6-yl-3-oxobutyl]carbamate;2,4-dimethylbenzoic acid;[4-[4-isoquinolin-6-yl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutan-2-yl]phenyl]methyl 2,4-dimethylbenzoate has a molecular weight of 1123.36 g/mol, XLogP of 12.78, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-4-isoquinolin-6-yl-3-oxobutyl]carbamate;2,4-dimethylbenzoic acid;[4-[4-isoquinolin-6-yl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutan-2-yl]phenyl]methyl 2,4-dimethylbenzoate is sourced from PubChem (CID 157222659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).