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

C34H39ClN2O6 — CID 78033429

IUPACmethyl 4-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(C(C)(O)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4C3c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C34H39ClN2O6/c1-21(2)43-30-20-28-23(18-29(30)41-4)19-31(38)37(32(28)22-6-10-26(35)11-7-22)27-12-8-24(9-13-27)34(3,40)25-14-16-36(17-15-25)33(39)42-5/h6-13,18,20-21,25,32,40H,14-17,19H2,1-5H3
InChIKeyAZDDUNTWUZLFOW-UHFFFAOYSA-N
MW607.15 g/mol
LogP6.50
Rot. Bonds7

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

methyl 4-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidine-1-carboxylate (PubChem CID 78033429) has the molecular formula C34H39ClN2O6 and a molecular weight of 607.15 g/mol. Its IUPAC name is methyl 4-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidine-1-carboxylate
PubChem CID78033429
Molecular FormulaC34H39ClN2O6
Molecular Weight607.15 g/mol
Exact Mass606.25
IUPAC Namemethyl 4-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(C(C)(O)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4C3c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C34H39ClN2O6/c1-21(2)43-30-20-28-23(18-29(30)41-4)19-31(38)37(32(28)22-6-10-26(35)11-7-22)27-12-8-24(9-13-27)34(3,40)25-14-16-36(17-15-25)33(39)42-5/h6-13,18,20-21,25,32,40H,14-17,19H2,1-5H3
InChIKeyAZDDUNTWUZLFOW-UHFFFAOYSA-N
XLogP6.50
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.15
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidine-1-carboxylate (CID 78033429) is methyl 4-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidine-1-carboxylate is COC(=O)N1CCC(C(C)(O)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4C3c3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of methyl 4-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidine-1-carboxylate?
The InChIKey is AZDDUNTWUZLFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClN2O6/c1-21(2)43-30-20-28-23(18-29(30)41-4)19-31(38)37(32(28)22-6-10-26(35)11-7-22)27-12-8-24(9-13-27)34(3,40)25-14-16-36(17-15-25)33(39)42-5/h6-13,18,20-21,25,32,40H,14-17,19H2,1-5H3.
What are the key properties of methyl 4-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidine-1-carboxylate?
methyl 4-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidine-1-carboxylate has a molecular weight of 607.15 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidine-1-carboxylate is sourced from PubChem (CID 78033429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).