benzyl 2-[3-[2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-4-yl]-hydroxymethyl]amino]ethyl]phenoxy]acetate

C37H38Cl2N2O7 — CID 137389949

About benzyl 2-[3-[2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-4-yl]-hydroxymethyl]amino]ethyl]phenoxy]acetate

benzyl 2-[3-[2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-4-yl]-hydroxymethyl]amino]ethyl]phenoxy]acetate (PubChem CID 137389949) has the molecular formula C37H38Cl2N2O7 and a molecular weight of 693.62 g/mol. Its IUPAC name is benzyl 2-[3-[2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-4-yl]-hydroxymethyl]amino]ethyl]phenoxy]acetate.

Molecular Properties

• Compound Name: benzyl 2-[3-[2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-4-yl]-hydroxymethyl]amino]ethyl]phenoxy]acetate
• PubChem CID: 137389949
• Molecular Formula: C37H38Cl2N2O7
• Molecular Weight: 693.62 g/mol
• Exact Mass: 692.21
• IUPAC Name: benzyl 2-[3-[2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-4-yl]-hydroxymethyl]amino]ethyl]phenoxy]acetate
• SMILES: C[C@H](O)[C@H](CO)N1C(=O)c2ccccc2[C@@H](C(O)NCCc2cccc(OCC(=O)OCc3ccccc3)c2)[C@@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C37H38Cl2N2O7/c1-23(43)32(20-42)41-35(30-15-14-26(38)19-31(30)39)34(28-12-5-6-13-29(28)37(41)46)36(45)40-17-16-24-10-7-11-27(18-24)47-22-33(44)48-21-25-8-3-2-4-9-25/h2-15,18-19,23,32,34-36,40,42-43,45H,16-17,20-22H2,1H3/t23-,32-,34+,35-,36?/m0/s1
• InChIKey: OIJQLUNTLKFQJT-NWSWUHLJSA-N
• XLogP: 5.29
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.62
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-[2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-4-yl]-hydroxymethyl]amino]ethyl]phenoxy]acetate?

The IUPAC name of benzyl 2-[3-[2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-4-yl]-hydroxymethyl]amino]ethyl]phenoxy]acetate (CID 137389949) is benzyl 2-[3-[2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-4-yl]-hydroxymethyl]amino]ethyl]phenoxy]acetate.

What is the SMILES notation for benzyl 2-[3-[2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-4-yl]-hydroxymethyl]amino]ethyl]phenoxy]acetate?

The canonical SMILES for benzyl 2-[3-[2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-4-yl]-hydroxymethyl]amino]ethyl]phenoxy]acetate is C[C@H](O)[C@H](CO)N1C(=O)c2ccccc2[C@@H](C(O)NCCc2cccc(OCC(=O)OCc3ccccc3)c2)[C@@H]1c1ccc(Cl)cc1Cl.

What is the InChIKey of benzyl 2-[3-[2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-4-yl]-hydroxymethyl]amino]ethyl]phenoxy]acetate?

The InChIKey is OIJQLUNTLKFQJT-NWSWUHLJSA-N. The full InChI is InChI=1S/C37H38Cl2N2O7/c1-23(43)32(20-42)41-35(30-15-14-26(38)19-31(30)39)34(28-12-5-6-13-29(28)37(41)46)36(45)40-17-16-24-10-7-11-27(18-24)47-22-33(44)48-21-25-8-3-2-4-9-25/h2-15,18-19,23,32,34-36,40,42-43,45H,16-17,20-22H2,1H3/t23-,32-,34+,35-,36?/m0/s1.

What are the key properties of benzyl 2-[3-[2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-4-yl]-hydroxymethyl]amino]ethyl]phenoxy]acetate?

benzyl 2-[3-[2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-4-yl]-hydroxymethyl]amino]ethyl]phenoxy]acetate has a molecular weight of 693.62 g/mol, XLogP of 5.29, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[3-[2-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-4-yl]-hydroxymethyl]amino]ethyl]phenoxy]acetate is sourced from PubChem (CID 137389949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).