N-benzyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]acetamide

C37H39ClN2O4 — CID 58438026

About N-benzyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]acetamide

N-benzyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]acetamide (PubChem CID 58438026) has the molecular formula C37H39ClN2O4 and a molecular weight of 611.18 g/mol. Its IUPAC name is N-benzyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]acetamide
• PubChem CID: 58438026
• Molecular Formula: C37H39ClN2O4
• Molecular Weight: 611.18 g/mol
• Exact Mass: 610.26
• IUPAC Name: N-benzyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]acetamide
• SMILES: CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(Cc3ccccc3)C(C)=O)cc1)C2c1ccc(Cl)cc1
• InChI: InChI=1S/C37H39ClN2O4/c1-6-24(2)44-35-22-33-30(20-34(35)43-5)21-36(42)40(37(33)29-12-16-31(38)17-13-29)32-18-14-28(15-19-32)25(3)39(26(4)41)23-27-10-8-7-9-11-27/h7-20,22,24-25,37H,6,21,23H2,1-5H3/t24-,25?,37?/m1/s1
• InChIKey: FZSXPBWAGIQNPL-YFTDMWITSA-N
• XLogP: 8.31
• TPSA: 59.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.18
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]acetamide?

The IUPAC name of N-benzyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]acetamide (CID 58438026) is N-benzyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]acetamide.

What is the SMILES notation for N-benzyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]acetamide?

The canonical SMILES for N-benzyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]acetamide is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(Cc3ccccc3)C(C)=O)cc1)C2c1ccc(Cl)cc1.

What is the InChIKey of N-benzyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]acetamide?

The InChIKey is FZSXPBWAGIQNPL-YFTDMWITSA-N. The full InChI is InChI=1S/C37H39ClN2O4/c1-6-24(2)44-35-22-33-30(20-34(35)43-5)21-36(42)40(37(33)29-12-16-31(38)17-13-29)32-18-14-28(15-19-32)25(3)39(26(4)41)23-27-10-8-7-9-11-27/h7-20,22,24-25,37H,6,21,23H2,1-5H3/t24-,25?,37?/m1/s1.

What are the key properties of N-benzyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]acetamide?

N-benzyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]acetamide has a molecular weight of 611.18 g/mol, XLogP of 8.31, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]acetamide is sourced from PubChem (CID 58438026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).