(1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-hydroxy-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C34H41ClN2O5 — CID 71145301

About (1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-hydroxy-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

(1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-hydroxy-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 71145301) has the molecular formula C34H41ClN2O5 and a molecular weight of 593.16 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-hydroxy-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: (1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-hydroxy-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• PubChem CID: 71145301
• Molecular Formula: C34H41ClN2O5
• Molecular Weight: 593.16 g/mol
• Exact Mass: 592.27
• IUPAC Name: (1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-hydroxy-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• SMILES: COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc([C@](C)(O)C3CCN(CCO)CC3)cc1)C(=O)C2
• InChI: InChI=1S/C34H41ClN2O5/c1-22(2)42-31-21-29-24(19-30(31)41-4)20-32(39)37(33(29)23-5-9-27(35)10-6-23)28-11-7-25(8-12-28)34(3,40)26-13-15-36(16-14-26)17-18-38/h5-12,19,21-22,26,33,38,40H,13-18,20H2,1-4H3/t33-,34-/m0/s1
• InChIKey: XDXAQLIDISTAGZ-HEVIKAOCSA-N
• XLogP: 5.73
• TPSA: 82.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.16
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-hydroxy-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 71145301) is (1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-hydroxy-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

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

The canonical SMILES for (1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-hydroxy-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc([C@](C)(O)C3CCN(CCO)CC3)cc1)C(=O)C2.

What is the InChIKey of (1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-hydroxy-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The InChIKey is XDXAQLIDISTAGZ-HEVIKAOCSA-N. The full InChI is InChI=1S/C34H41ClN2O5/c1-22(2)42-31-21-29-24(19-30(31)41-4)20-32(39)37(33(29)23-5-9-27(35)10-6-23)28-11-7-25(8-12-28)34(3,40)26-13-15-36(16-14-26)17-18-38/h5-12,19,21-22,26,33,38,40H,13-18,20H2,1-4H3/t33-,34-/m0/s1.

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

(1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-hydroxy-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 593.16 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-hydroxy-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 71145301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).