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

C28H29ClN2O4 — CID 67390209

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

N-[4-[7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]acetamide (PubChem CID 67390209) has the molecular formula C28H29ClN2O4 and a molecular weight of 493.00 g/mol. Its IUPAC name is N-[4-[7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]acetamide
• PubChem CID: 67390209
• Molecular Formula: C28H29ClN2O4
• Molecular Weight: 493.00 g/mol
• Exact Mass: 492.18
• IUPAC Name: N-[4-[7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]acetamide
• SMILES: CCC(C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(NC(C)=O)cc1)C2c1ccc(Cl)cc1
• InChI: InChI=1S/C28H29ClN2O4/c1-5-17(2)35-26-16-24-20(14-25(26)34-4)15-27(33)31(28(24)19-6-8-21(29)9-7-19)23-12-10-22(11-13-23)30-18(3)32/h6-14,16-17,28H,5,15H2,1-4H3,(H,30,32)
• InChIKey: KPVWHIFTYCQQON-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.00
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[4-[7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]acetamide (CID 67390209) is N-[4-[7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]acetamide.

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

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

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

The InChIKey is KPVWHIFTYCQQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O4/c1-5-17(2)35-26-16-24-20(14-25(26)34-4)15-27(33)31(28(24)19-6-8-21(29)9-7-19)23-12-10-22(11-13-23)30-18(3)32/h6-14,16-17,28H,5,15H2,1-4H3,(H,30,32).

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

N-[4-[7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]acetamide has a molecular weight of 493.00 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]acetamide is sourced from PubChem (CID 67390209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).