7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[cyclohexyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one

C33H39ClN2O3 — CID 58437884

About 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[cyclohexyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one

7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[cyclohexyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one (PubChem CID 58437884) has the molecular formula C33H39ClN2O3 and a molecular weight of 547.14 g/mol. Its IUPAC name is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[cyclohexyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[cyclohexyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
• PubChem CID: 58437884
• Molecular Formula: C33H39ClN2O3
• Molecular Weight: 547.14 g/mol
• Exact Mass: 546.26
• IUPAC Name: 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[cyclohexyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
• SMILES: CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C3CCCCC3)cc1)C2c1ccc(Cl)cc1
• InChI: InChI=1S/C33H39ClN2O3/c1-5-22(2)39-31-21-29-24(19-30(31)38-4)20-32(37)36(33(29)23-11-13-25(34)14-12-23)28-17-15-27(16-18-28)35(3)26-9-7-6-8-10-26/h11-19,21-22,26,33H,5-10,20H2,1-4H3/t22-,33?/m1/s1
• InChIKey: NEJMSBJUNRLLHK-LWMFVPLKSA-N
• XLogP: 7.97
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.14
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[cyclohexyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?

The IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[cyclohexyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one (CID 58437884) is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[cyclohexyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one.

What is the SMILES notation for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[cyclohexyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?

The canonical SMILES for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[cyclohexyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C3CCCCC3)cc1)C2c1ccc(Cl)cc1.

What is the InChIKey of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[cyclohexyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?

The InChIKey is NEJMSBJUNRLLHK-LWMFVPLKSA-N. The full InChI is InChI=1S/C33H39ClN2O3/c1-5-22(2)39-31-21-29-24(19-30(31)38-4)20-32(37)36(33(29)23-11-13-25(34)14-12-23)28-17-15-27(16-18-28)35(3)26-9-7-6-8-10-26/h11-19,21-22,26,33H,5-10,20H2,1-4H3/t22-,33?/m1/s1.

What are the key properties of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[cyclohexyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?

7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[cyclohexyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 547.14 g/mol, XLogP of 7.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[cyclohexyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58437884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).