(2,5-dioxopyrrolidin-1-yl) 1-[4-[bis[4-(dimethylamino)-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxyphenyl]piperidine-4-carboxylate

C39H50N4O10 — CID 58253020

IUPAC(2,5-dioxopyrrolidin-1-yl) 1-[4-[bis[4-(dimethylamino)-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxyphenyl]piperidine-4-carboxylate
SMILESCOc1cc(N(C)C)cc(OC)c1C(c1c(OC)cc(N(C)C)cc1OC)c1c(OC)cc(N2CCC(C(=O)ON3C(=O)CCC3=O)CC2)cc1OC
InChIInChI=1S/C39H50N4O10/c1-40(2)24-17-27(47-5)35(28(18-24)48-6)38(36-29(49-7)19-25(41(3)4)20-30(36)50-8)37-31(51-9)21-26(22-32(37)52-10)42-15-13-23(14-16-42)39(46)53-43-33(44)11-12-34(43)45/h17-23,38H,11-16H2,1-10H3
InChIKeyBQWXWWYXORTLSX-UHFFFAOYSA-N
MW734.85 g/mol
LogP4.87
Rot. Bonds14

About (2,5-dioxopyrrolidin-1-yl) 1-[4-[bis[4-(dimethylamino)-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxyphenyl]piperidine-4-carboxylate

(2,5-dioxopyrrolidin-1-yl) 1-[4-[bis[4-(dimethylamino)-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxyphenyl]piperidine-4-carboxylate (PubChem CID 58253020) has the molecular formula C39H50N4O10 and a molecular weight of 734.85 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 1-[4-[bis[4-(dimethylamino)-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxyphenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 1-[4-[bis[4-(dimethylamino)-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxyphenyl]piperidine-4-carboxylate
PubChem CID58253020
Molecular FormulaC39H50N4O10
Molecular Weight734.85 g/mol
Exact Mass734.35
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 1-[4-[bis[4-(dimethylamino)-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxyphenyl]piperidine-4-carboxylate
SMILESCOc1cc(N(C)C)cc(OC)c1C(c1c(OC)cc(N(C)C)cc1OC)c1c(OC)cc(N2CCC(C(=O)ON3C(=O)CCC3=O)CC2)cc1OC
InChIInChI=1S/C39H50N4O10/c1-40(2)24-17-27(47-5)35(28(18-24)48-6)38(36-29(49-7)19-25(41(3)4)20-30(36)50-8)37-31(51-9)21-26(22-32(37)52-10)42-15-13-23(14-16-42)39(46)53-43-33(44)11-12-34(43)45/h17-23,38H,11-16H2,1-10H3
InChIKeyBQWXWWYXORTLSX-UHFFFAOYSA-N
XLogP4.87
TPSA128.78 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.85
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 1-[4-[bis[4-(dimethylamino)-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxyphenyl]piperidine-4-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 1-[4-[bis[4-(dimethylamino)-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxyphenyl]piperidine-4-carboxylate (CID 58253020) is (2,5-dioxopyrrolidin-1-yl) 1-[4-[bis[4-(dimethylamino)-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxyphenyl]piperidine-4-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 1-[4-[bis[4-(dimethylamino)-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxyphenyl]piperidine-4-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 1-[4-[bis[4-(dimethylamino)-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxyphenyl]piperidine-4-carboxylate is COc1cc(N(C)C)cc(OC)c1C(c1c(OC)cc(N(C)C)cc1OC)c1c(OC)cc(N2CCC(C(=O)ON3C(=O)CCC3=O)CC2)cc1OC.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 1-[4-[bis[4-(dimethylamino)-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxyphenyl]piperidine-4-carboxylate?
The InChIKey is BQWXWWYXORTLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N4O10/c1-40(2)24-17-27(47-5)35(28(18-24)48-6)38(36-29(49-7)19-25(41(3)4)20-30(36)50-8)37-31(51-9)21-26(22-32(37)52-10)42-15-13-23(14-16-42)39(46)53-43-33(44)11-12-34(43)45/h17-23,38H,11-16H2,1-10H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 1-[4-[bis[4-(dimethylamino)-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxyphenyl]piperidine-4-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 1-[4-[bis[4-(dimethylamino)-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxyphenyl]piperidine-4-carboxylate has a molecular weight of 734.85 g/mol, XLogP of 4.87, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 1-[4-[bis[4-(dimethylamino)-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxyphenyl]piperidine-4-carboxylate is sourced from PubChem (CID 58253020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).