tert-butyl 3-[[3-(4-chlorophenyl)-1-[4-(2-methoxycarbonylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C36H41ClN4O6 — CID 21060127

About tert-butyl 3-[[3-(4-chlorophenyl)-1-[4-(2-methoxycarbonylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 3-[[3-(4-chlorophenyl)-1-[4-(2-methoxycarbonylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 21060127) has the molecular formula C36H41ClN4O6 and a molecular weight of 661.20 g/mol. Its IUPAC name is tert-butyl 3-[[3-(4-chlorophenyl)-1-[4-(2-methoxycarbonylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[3-(4-chlorophenyl)-1-[4-(2-methoxycarbonylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 21060127
• Molecular Formula: C36H41ClN4O6
• Molecular Weight: 661.20 g/mol
• Exact Mass: 660.27
• IUPAC Name: tert-butyl 3-[[3-(4-chlorophenyl)-1-[4-(2-methoxycarbonylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: COC(=O)c1ccccc1N1CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)C2Cc3ccccc3CN2C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C36H41ClN4O6/c1-36(2,3)47-35(45)41-23-26-10-6-5-9-25(26)22-31(41)32(42)38-29(21-24-13-15-27(37)16-14-24)33(43)40-19-17-39(18-20-40)30-12-8-7-11-28(30)34(44)46-4/h5-16,29,31H,17-23H2,1-4H3,(H,38,42)
• InChIKey: MKRLMZBFYZWUNK-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.20
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-(4-chlorophenyl)-1-[4-(2-methoxycarbonylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 3-[[3-(4-chlorophenyl)-1-[4-(2-methoxycarbonylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 21060127) is tert-butyl 3-[[3-(4-chlorophenyl)-1-[4-(2-methoxycarbonylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 3-[[3-(4-chlorophenyl)-1-[4-(2-methoxycarbonylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 3-[[3-(4-chlorophenyl)-1-[4-(2-methoxycarbonylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)c1ccccc1N1CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)C2Cc3ccccc3CN2C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 3-[[3-(4-chlorophenyl)-1-[4-(2-methoxycarbonylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is MKRLMZBFYZWUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41ClN4O6/c1-36(2,3)47-35(45)41-23-26-10-6-5-9-25(26)22-31(41)32(42)38-29(21-24-13-15-27(37)16-14-24)33(43)40-19-17-39(18-20-40)30-12-8-7-11-28(30)34(44)46-4/h5-16,29,31H,17-23H2,1-4H3,(H,38,42).

What are the key properties of tert-butyl 3-[[3-(4-chlorophenyl)-1-[4-(2-methoxycarbonylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl 3-[[3-(4-chlorophenyl)-1-[4-(2-methoxycarbonylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 661.20 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[3-(4-chlorophenyl)-1-[4-(2-methoxycarbonylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 21060127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).