1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-pyridin-2-ylethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C32H31ClN2O4 — CID 71145295

About 1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-pyridin-2-ylethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-pyridin-2-ylethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 71145295) has the molecular formula C32H31ClN2O4 and a molecular weight of 543.06 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-pyridin-2-ylethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-pyridin-2-ylethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• PubChem CID: 71145295
• Molecular Formula: C32H31ClN2O4
• Molecular Weight: 543.06 g/mol
• Exact Mass: 542.20
• IUPAC Name: 1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-pyridin-2-ylethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• SMILES: COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc([C@](C)(O)c3ccccn3)cc1)C(=O)C2
• InChI: InChI=1S/C32H31ClN2O4/c1-20(2)39-28-19-26-22(17-27(28)38-4)18-30(36)35(31(26)21-8-12-24(33)13-9-21)25-14-10-23(11-15-25)32(3,37)29-7-5-6-16-34-29/h5-17,19-20,31,37H,18H2,1-4H3/t31?,32-/m0/s1
• InChIKey: IXBIKADMFYVEHU-JYUUXGOASA-N
• XLogP: 6.47
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.06
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-pyridin-2-ylethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The IUPAC name of 1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-pyridin-2-ylethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 71145295) is 1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-pyridin-2-ylethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

What is the SMILES notation for 1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-pyridin-2-ylethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The canonical SMILES for 1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-pyridin-2-ylethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc([C@](C)(O)c3ccccn3)cc1)C(=O)C2.

What is the InChIKey of 1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-pyridin-2-ylethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The InChIKey is IXBIKADMFYVEHU-JYUUXGOASA-N. The full InChI is InChI=1S/C32H31ClN2O4/c1-20(2)39-28-19-26-22(17-27(28)38-4)18-30(36)35(31(26)21-8-12-24(33)13-9-21)25-14-10-23(11-15-25)32(3,37)29-7-5-6-16-34-29/h5-17,19-20,31,37H,18H2,1-4H3/t31?,32-/m0/s1.

What are the key properties of 1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-pyridin-2-ylethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-pyridin-2-ylethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 543.06 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-pyridin-2-ylethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 71145295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).