benzyl N-[4-[1-[4-[7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethylamino]cyclohexyl]carbamate

C42H48ClN3O5 — CID 70922103

About benzyl N-[4-[1-[4-[7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethylamino]cyclohexyl]carbamate

benzyl N-[4-[1-[4-[7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethylamino]cyclohexyl]carbamate (PubChem CID 70922103) has the molecular formula C42H48ClN3O5 and a molecular weight of 710.32 g/mol. Its IUPAC name is benzyl N-[4-[1-[4-[7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethylamino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[1-[4-[7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethylamino]cyclohexyl]carbamate
• PubChem CID: 70922103
• Molecular Formula: C42H48ClN3O5
• Molecular Weight: 710.32 g/mol
• Exact Mass: 709.33
• IUPAC Name: benzyl N-[4-[1-[4-[7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethylamino]cyclohexyl]carbamate
• SMILES: CCC(C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)NC3CCC(NC(=O)OCc4ccccc4)CC3)cc1)C2c1ccc(Cl)cc1
• InChI: InChI=1S/C42H48ClN3O5/c1-5-27(2)51-39-25-37-32(23-38(39)49-4)24-40(47)46(41(37)31-11-15-33(43)16-12-31)36-21-13-30(14-22-36)28(3)44-34-17-19-35(20-18-34)45-42(48)50-26-29-9-7-6-8-10-29/h6-16,21-23,25,27-28,34-35,41,44H,5,17-20,24,26H2,1-4H3,(H,45,48)
• InChIKey: DZALDBKIDJQKHM-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.32
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[1-[4-[7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethylamino]cyclohexyl]carbamate?

The IUPAC name of benzyl N-[4-[1-[4-[7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethylamino]cyclohexyl]carbamate (CID 70922103) is benzyl N-[4-[1-[4-[7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethylamino]cyclohexyl]carbamate.

What is the SMILES notation for benzyl N-[4-[1-[4-[7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethylamino]cyclohexyl]carbamate?

The canonical SMILES for benzyl N-[4-[1-[4-[7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethylamino]cyclohexyl]carbamate is CCC(C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)NC3CCC(NC(=O)OCc4ccccc4)CC3)cc1)C2c1ccc(Cl)cc1.

What is the InChIKey of benzyl N-[4-[1-[4-[7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethylamino]cyclohexyl]carbamate?

The InChIKey is DZALDBKIDJQKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48ClN3O5/c1-5-27(2)51-39-25-37-32(23-38(39)49-4)24-40(47)46(41(37)31-11-15-33(43)16-12-31)36-21-13-30(14-22-36)28(3)44-34-17-19-35(20-18-34)45-42(48)50-26-29-9-7-6-8-10-29/h6-16,21-23,25,27-28,34-35,41,44H,5,17-20,24,26H2,1-4H3,(H,45,48).

What are the key properties of benzyl N-[4-[1-[4-[7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethylamino]cyclohexyl]carbamate?

benzyl N-[4-[1-[4-[7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethylamino]cyclohexyl]carbamate has a molecular weight of 710.32 g/mol, XLogP of 9.09, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[1-[4-[7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethylamino]cyclohexyl]carbamate is sourced from PubChem (CID 70922103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).