[2-[4-[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 71145720

IUPAC[2-[4-[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
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(C(C)(O)C3CCN(C(=O)COC(C)=O)CC3)cc1)C(=O)C2
InChIInChI=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
InChIKeyZMYZPZJDEPPALD-TYIYNAFKSA-N
MW649.18 g/mol
LogP5.82
Rot. Bonds9

About [2-[4-[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-[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 71145720) has the molecular formula C36H41ClN2O7 and a molecular weight of 649.18 g/mol. Its IUPAC name is [2-[4-[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-[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 CID71145720
Molecular FormulaC36H41ClN2O7
Molecular Weight649.18 g/mol
Exact Mass648.26
IUPAC Name[2-[4-[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
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(C(C)(O)C3CCN(C(=O)COC(C)=O)CC3)cc1)C(=O)C2
InChIInChI=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
InChIKeyZMYZPZJDEPPALD-TYIYNAFKSA-N
XLogP5.82
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.18
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[4-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[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-[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 71145720) is [2-[4-[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-[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-[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-[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-TYIYNAFKSA-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-[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-[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-[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 71145720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).