methyl 6-amino-2-[3-[4-(3,4-dimethoxyphenoxy)phenyl]-3-methyl-2-oxopyrrolidin-1-yl]hexanoate

C26H34N2O6 — CID 23591738

IUPACmethyl 6-amino-2-[3-[4-(3,4-dimethoxyphenoxy)phenyl]-3-methyl-2-oxopyrrolidin-1-yl]hexanoate
SMILESCOC(=O)C(CCCCN)N1CCC(C)(c2ccc(Oc3ccc(OC)c(OC)c3)cc2)C1=O
InChIInChI=1S/C26H34N2O6/c1-26(14-16-28(25(26)30)21(24(29)33-4)7-5-6-15-27)18-8-10-19(11-9-18)34-20-12-13-22(31-2)23(17-20)32-3/h8-13,17,21H,5-7,14-16,27H2,1-4H3
InChIKeyJOEINVCDMMFYAQ-UHFFFAOYSA-N
MW470.57 g/mol
LogP3.66
Rot. Bonds11

About methyl 6-amino-2-[3-[4-(3,4-dimethoxyphenoxy)phenyl]-3-methyl-2-oxopyrrolidin-1-yl]hexanoate

methyl 6-amino-2-[3-[4-(3,4-dimethoxyphenoxy)phenyl]-3-methyl-2-oxopyrrolidin-1-yl]hexanoate (PubChem CID 23591738) has the molecular formula C26H34N2O6 and a molecular weight of 470.57 g/mol. Its IUPAC name is methyl 6-amino-2-[3-[4-(3,4-dimethoxyphenoxy)phenyl]-3-methyl-2-oxopyrrolidin-1-yl]hexanoate.

Molecular Properties

Compound Namemethyl 6-amino-2-[3-[4-(3,4-dimethoxyphenoxy)phenyl]-3-methyl-2-oxopyrrolidin-1-yl]hexanoate
PubChem CID23591738
Molecular FormulaC26H34N2O6
Molecular Weight470.57 g/mol
Exact Mass470.24
IUPAC Namemethyl 6-amino-2-[3-[4-(3,4-dimethoxyphenoxy)phenyl]-3-methyl-2-oxopyrrolidin-1-yl]hexanoate
SMILESCOC(=O)C(CCCCN)N1CCC(C)(c2ccc(Oc3ccc(OC)c(OC)c3)cc2)C1=O
InChIInChI=1S/C26H34N2O6/c1-26(14-16-28(25(26)30)21(24(29)33-4)7-5-6-15-27)18-8-10-19(11-9-18)34-20-12-13-22(31-2)23(17-20)32-3/h8-13,17,21H,5-7,14-16,27H2,1-4H3
InChIKeyJOEINVCDMMFYAQ-UHFFFAOYSA-N
XLogP3.66
TPSA100.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-2-[3-[4-(3,4-dimethoxyphenoxy)phenyl]-3-methyl-2-oxopyrrolidin-1-yl]hexanoate?
The IUPAC name of methyl 6-amino-2-[3-[4-(3,4-dimethoxyphenoxy)phenyl]-3-methyl-2-oxopyrrolidin-1-yl]hexanoate (CID 23591738) is methyl 6-amino-2-[3-[4-(3,4-dimethoxyphenoxy)phenyl]-3-methyl-2-oxopyrrolidin-1-yl]hexanoate.
What is the SMILES notation for methyl 6-amino-2-[3-[4-(3,4-dimethoxyphenoxy)phenyl]-3-methyl-2-oxopyrrolidin-1-yl]hexanoate?
The canonical SMILES for methyl 6-amino-2-[3-[4-(3,4-dimethoxyphenoxy)phenyl]-3-methyl-2-oxopyrrolidin-1-yl]hexanoate is COC(=O)C(CCCCN)N1CCC(C)(c2ccc(Oc3ccc(OC)c(OC)c3)cc2)C1=O.
What is the InChIKey of methyl 6-amino-2-[3-[4-(3,4-dimethoxyphenoxy)phenyl]-3-methyl-2-oxopyrrolidin-1-yl]hexanoate?
The InChIKey is JOEINVCDMMFYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O6/c1-26(14-16-28(25(26)30)21(24(29)33-4)7-5-6-15-27)18-8-10-19(11-9-18)34-20-12-13-22(31-2)23(17-20)32-3/h8-13,17,21H,5-7,14-16,27H2,1-4H3.
What are the key properties of methyl 6-amino-2-[3-[4-(3,4-dimethoxyphenoxy)phenyl]-3-methyl-2-oxopyrrolidin-1-yl]hexanoate?
methyl 6-amino-2-[3-[4-(3,4-dimethoxyphenoxy)phenyl]-3-methyl-2-oxopyrrolidin-1-yl]hexanoate has a molecular weight of 470.57 g/mol, XLogP of 3.66, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-2-[3-[4-(3,4-dimethoxyphenoxy)phenyl]-3-methyl-2-oxopyrrolidin-1-yl]hexanoate is sourced from PubChem (CID 23591738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).