tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]-N-methylcarbamate;2,4-dimethylbenzoic acid;[4-[1-(isoquinolin-6-ylamino)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate

C68H76N6O11 — CID 162200997

About tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]-N-methylcarbamate;2,4-dimethylbenzoic acid;[4-[1-(isoquinolin-6-ylamino)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate

tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]-N-methylcarbamate;2,4-dimethylbenzoic acid;[4-[1-(isoquinolin-6-ylamino)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate (PubChem CID 162200997) has the molecular formula C68H76N6O11 and a molecular weight of 1153.39 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]-N-methylcarbamate;2,4-dimethylbenzoic acid;[4-[1-(isoquinolin-6-ylamino)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]-N-methylcarbamate;2,4-dimethylbenzoic acid;[4-[1-(isoquinolin-6-ylamino)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate
• PubChem CID: 162200997
• Molecular Formula: C68H76N6O11
• Molecular Weight: 1153.39 g/mol
• Exact Mass: 1152.56
• IUPAC Name: tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]-N-methylcarbamate;2,4-dimethylbenzoic acid;[4-[1-(isoquinolin-6-ylamino)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate
• SMILES: CN(CC(C(=O)Nc1ccc2cnccc2c1)c1ccc(CO)cc1)C(=O)OC(C)(C)C.Cc1ccc(C(=O)O)c(C)c1.Cc1ccc(C(=O)OCc2ccc(C(CN(C)C(=O)OC(C)(C)C)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1
• InChI: InChI=1S/C34H37N3O5.C25H29N3O4.C9H10O2/c1-22-7-14-29(23(2)17-22)32(39)41-21-24-8-10-25(11-9-24)30(20-37(6)33(40)42-34(3,4)5)31(38)36-28-13-12-27-19-35-16-15-26(27)18-28;1-25(2,3)32-24(31)28(4)15-22(18-7-5-17(16-29)6-8-18)23(30)27-21-10-9-20-14-26-12-11-19(20)13-21;1-6-3-4-8(9(10)11)7(2)5-6/h7-19,30H,20-21H2,1-6H3,(H,36,38);5-14,22,29H,15-16H2,1-4H3,(H,27,30);3-5H,1-2H3,(H,10,11)
• InChIKey: ZRORAADWASYGCL-UHFFFAOYSA-N
• XLogP: 13.12
• TPSA: 226.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.39
LogP ≤ 5	13.12
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]-3-(isoquinolin-6-ylamino)-3-oxopropyl]-N-methylcarbamate;2,4-dimethylbenzoic acid;[4-[1-(isoquinolin-6-ylamino)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate?

The IUPAC name of tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]-N-methylcarbamate;2,4-dimethylbenzoic acid;[4-[1-(isoquinolin-6-ylamino)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate (CID 162200997) is tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]-N-methylcarbamate;2,4-dimethylbenzoic acid;[4-[1-(isoquinolin-6-ylamino)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate.

What is the SMILES notation for tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]-N-methylcarbamate;2,4-dimethylbenzoic acid;[4-[1-(isoquinolin-6-ylamino)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate?

The canonical SMILES for tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]-N-methylcarbamate;2,4-dimethylbenzoic acid;[4-[1-(isoquinolin-6-ylamino)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate is CN(CC(C(=O)Nc1ccc2cnccc2c1)c1ccc(CO)cc1)C(=O)OC(C)(C)C.Cc1ccc(C(=O)O)c(C)c1.Cc1ccc(C(=O)OCc2ccc(C(CN(C)C(=O)OC(C)(C)C)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1.

What is the InChIKey of tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]-N-methylcarbamate;2,4-dimethylbenzoic acid;[4-[1-(isoquinolin-6-ylamino)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate?

The InChIKey is ZRORAADWASYGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O5.C25H29N3O4.C9H10O2/c1-22-7-14-29(23(2)17-22)32(39)41-21-24-8-10-25(11-9-24)30(20-37(6)33(40)42-34(3,4)5)31(38)36-28-13-12-27-19-35-16-15-26(27)18-28;1-25(2,3)32-24(31)28(4)15-22(18-7-5-17(16-29)6-8-18)23(30)27-21-10-9-20-14-26-12-11-19(20)13-21;1-6-3-4-8(9(10)11)7(2)5-6/h7-19,30H,20-21H2,1-6H3,(H,36,38);5-14,22,29H,15-16H2,1-4H3,(H,27,30);3-5H,1-2H3,(H,10,11).

What are the key properties of tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]-N-methylcarbamate;2,4-dimethylbenzoic acid;[4-[1-(isoquinolin-6-ylamino)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate?

tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]-N-methylcarbamate;2,4-dimethylbenzoic acid;[4-[1-(isoquinolin-6-ylamino)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate has a molecular weight of 1153.39 g/mol, XLogP of 13.12, 15 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]-3-(isoquinolin-6-ylamino)-3-oxopropyl]-N-methylcarbamate;2,4-dimethylbenzoic acid;[4-[1-(isoquinolin-6-ylamino)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate is sourced from PubChem (CID 162200997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).