[2-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate

C38H44Cl2N2O8 — CID 166352255

IUPAC[2-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCOc1ccc(CC2c3cc(OCC)c(OCC)cc3CCN2C(=O)COC(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)cc1OCC
InChIInChI=1S/C38H44Cl2N2O8/c1-5-46-32-14-11-24(19-33(32)47-6-2)18-31-27-22-35(49-8-4)34(48-7-3)20-25(27)15-17-41(31)36(43)23-50-38(45)30-10-9-16-42(30)37(44)28-21-26(39)12-13-29(28)40/h11-14,19-22,30-31H,5-10,15-18,23H2,1-4H3
InChIKeyMJYMSXDONPJKPD-UHFFFAOYSA-N
MW727.68 g/mol
LogP7.10
Rot. Bonds14

About [2-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate

[2-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 166352255) has the molecular formula C38H44Cl2N2O8 and a molecular weight of 727.68 g/mol. Its IUPAC name is [2-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate
PubChem CID166352255
Molecular FormulaC38H44Cl2N2O8
Molecular Weight727.68 g/mol
Exact Mass726.25
IUPAC Name[2-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCOc1ccc(CC2c3cc(OCC)c(OCC)cc3CCN2C(=O)COC(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)cc1OCC
InChIInChI=1S/C38H44Cl2N2O8/c1-5-46-32-14-11-24(19-33(32)47-6-2)18-31-27-22-35(49-8-4)34(48-7-3)20-25(27)15-17-41(31)36(43)23-50-38(45)30-10-9-16-42(30)37(44)28-21-26(39)12-13-29(28)40/h11-14,19-22,30-31H,5-10,15-18,23H2,1-4H3
InChIKeyMJYMSXDONPJKPD-UHFFFAOYSA-N
XLogP7.10
TPSA103.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.68
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of [2-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate (CID 166352255) is [2-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [2-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate is CCOc1ccc(CC2c3cc(OCC)c(OCC)cc3CCN2C(=O)COC(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)cc1OCC.
What is the InChIKey of [2-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is MJYMSXDONPJKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44Cl2N2O8/c1-5-46-32-14-11-24(19-33(32)47-6-2)18-31-27-22-35(49-8-4)34(48-7-3)20-25(27)15-17-41(31)36(43)23-50-38(45)30-10-9-16-42(30)37(44)28-21-26(39)12-13-29(28)40/h11-14,19-22,30-31H,5-10,15-18,23H2,1-4H3.
What are the key properties of [2-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate?
[2-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 727.68 g/mol, XLogP of 7.10, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 166352255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).