3-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidine-1-carbaldehyde

C33H37ClN2O5 — CID 90123300

About 3-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidine-1-carbaldehyde

3-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidine-1-carbaldehyde (PubChem CID 90123300) has the molecular formula C33H37ClN2O5 and a molecular weight of 577.12 g/mol. Its IUPAC name is 3-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 3-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidine-1-carbaldehyde
• PubChem CID: 90123300
• Molecular Formula: C33H37ClN2O5
• Molecular Weight: 577.12 g/mol
• Exact Mass: 576.24
• IUPAC Name: 3-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidine-1-carbaldehyde
• SMILES: COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc([C@@](C)(O)C3CCCN(C=O)C3)cc1)C(=O)C2
• InChI: InChI=1S/C33H37ClN2O5/c1-21(2)41-30-18-28-23(16-29(30)40-4)17-31(38)36(32(28)22-7-11-26(34)12-8-22)27-13-9-24(10-14-27)33(3,39)25-6-5-15-35(19-25)20-37/h7-14,16,18,20-21,25,32,39H,5-6,15,17,19H2,1-4H3/t25?,32-,33+/m0/s1
• InChIKey: RASCEFHFYHGNQR-HZYWKQLSSA-N
• XLogP: 5.89
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.12
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidine-1-carbaldehyde?

The IUPAC name of 3-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidine-1-carbaldehyde (CID 90123300) is 3-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidine-1-carbaldehyde.

What is the SMILES notation for 3-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidine-1-carbaldehyde?

The canonical SMILES for 3-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidine-1-carbaldehyde is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc([C@@](C)(O)C3CCCN(C=O)C3)cc1)C(=O)C2.

What is the InChIKey of 3-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidine-1-carbaldehyde?

The InChIKey is RASCEFHFYHGNQR-HZYWKQLSSA-N. The full InChI is InChI=1S/C33H37ClN2O5/c1-21(2)41-30-18-28-23(16-29(30)40-4)17-31(38)36(32(28)22-7-11-26(34)12-8-22)27-13-9-24(10-14-27)33(3,39)25-6-5-15-35(19-25)20-37/h7-14,16,18,20-21,25,32,39H,5-6,15,17,19H2,1-4H3/t25?,32-,33+/m0/s1.

What are the key properties of 3-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidine-1-carbaldehyde?

3-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidine-1-carbaldehyde has a molecular weight of 577.12 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 90123300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).