N-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]cyclohexyl]-3-hydroxybutanamide

C29H37ClN2O5 — CID 123803667

About N-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]cyclohexyl]-3-hydroxybutanamide

N-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]cyclohexyl]-3-hydroxybutanamide (PubChem CID 123803667) has the molecular formula C29H37ClN2O5 and a molecular weight of 529.08 g/mol. Its IUPAC name is N-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]cyclohexyl]-3-hydroxybutanamide.

Molecular Properties

• Compound Name: N-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]cyclohexyl]-3-hydroxybutanamide
• PubChem CID: 123803667
• Molecular Formula: C29H37ClN2O5
• Molecular Weight: 529.08 g/mol
• Exact Mass: 528.24
• IUPAC Name: N-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]cyclohexyl]-3-hydroxybutanamide
• SMILES: COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(C1CCC(NC(=O)CC(C)O)CC1)C(=O)C2
• InChI: InChI=1S/C29H37ClN2O5/c1-17(2)37-26-16-24-20(14-25(26)36-4)15-28(35)32(29(24)19-5-7-21(30)8-6-19)23-11-9-22(10-12-23)31-27(34)13-18(3)33/h5-8,14,16-18,22-23,29,33H,9-13,15H2,1-4H3,(H,31,34)
• InChIKey: HRDZURSJWXYADI-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.08
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]cyclohexyl]-3-hydroxybutanamide (CID 123803667) is N-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]cyclohexyl]-3-hydroxybutanamide.

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

The canonical SMILES for N-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]cyclohexyl]-3-hydroxybutanamide is COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(C1CCC(NC(=O)CC(C)O)CC1)C(=O)C2.

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

The InChIKey is HRDZURSJWXYADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN2O5/c1-17(2)37-26-16-24-20(14-25(26)36-4)15-28(35)32(29(24)19-5-7-21(30)8-6-19)23-11-9-22(10-12-23)31-27(34)13-18(3)33/h5-8,14,16-18,22-23,29,33H,9-13,15H2,1-4H3,(H,31,34).

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

N-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]cyclohexyl]-3-hydroxybutanamide has a molecular weight of 529.08 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]cyclohexyl]-3-hydroxybutanamide is sourced from PubChem (CID 123803667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).