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

C36H41ClN2O7 — CID 90123163

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

[2-[4-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidin-1-yl]-2-oxoethyl] acetate (PubChem CID 90123163) has the molecular formula C36H41ClN2O7 and a molecular weight of 649.18 g/mol. Its IUPAC name is [2-[4-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidin-1-yl]-2-oxoethyl] acetate.

Molecular Properties

• Compound Name: [2-[4-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidin-1-yl]-2-oxoethyl] acetate
• PubChem CID: 90123163
• Molecular Formula: C36H41ClN2O7
• Molecular Weight: 649.18 g/mol
• Exact Mass: 648.26
• IUPAC Name: [2-[4-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidin-1-yl]-2-oxoethyl] acetate
• SMILES: COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc([C@@](C)(O)C3CCN(C(=O)COC(C)=O)CC3)cc1)C(=O)C2
• InChI: InChI=1S/C36H41ClN2O7/c1-22(2)46-32-20-30-25(18-31(32)44-5)19-33(41)39(35(30)24-6-10-28(37)11-7-24)29-12-8-26(9-13-29)36(4,43)27-14-16-38(17-15-27)34(42)21-45-23(3)40/h6-13,18,20,22,27,35,43H,14-17,19,21H2,1-5H3/t35-,36+/m0/s1
• InChIKey: ZMYZPZJDEPPALD-MPQUPPDSSA-N
• XLogP: 5.82
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.18
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [2-[4-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidin-1-yl]-2-oxoethyl] acetate (CID 90123163) is [2-[4-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidin-1-yl]-2-oxoethyl] acetate.

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

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

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

The InChIKey is ZMYZPZJDEPPALD-MPQUPPDSSA-N. The full InChI is InChI=1S/C36H41ClN2O7/c1-22(2)46-32-20-30-25(18-31(32)44-5)19-33(41)39(35(30)24-6-10-28(37)11-7-24)29-12-8-26(9-13-29)36(4,43)27-14-16-38(17-15-27)34(42)21-45-23(3)40/h6-13,18,20,22,27,35,43H,14-17,19,21H2,1-5H3/t35-,36+/m0/s1.

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

[2-[4-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidin-1-yl]-2-oxoethyl] acetate has a molecular weight of 649.18 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidin-1-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 90123163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).