dimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]pentanedioate

C35H37N5O8 — CID 59294994

IUPACdimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]pentanedioate
SMILESCCOC(=O)c1cccc(-c2cccc(CN(Cc3cccc(-c4cccc(C(=O)OCC)n4)n3)C(CCC(=O)OC)C(=O)OC)n2)n1
InChIInChI=1S/C35H37N5O8/c1-5-47-33(42)29-17-9-15-27(38-29)25-13-7-11-23(36-25)21-40(31(35(44)46-4)19-20-32(41)45-3)22-24-12-8-14-26(37-24)28-16-10-18-30(39-28)34(43)48-6-2/h7-18,31H,5-6,19-22H2,1-4H3
InChIKeyNCVQNSMADZTKHB-UHFFFAOYSA-N
MW655.71 g/mol
LogP4.45
Rot. Bonds15

About dimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]pentanedioate

dimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]pentanedioate (PubChem CID 59294994) has the molecular formula C35H37N5O8 and a molecular weight of 655.71 g/mol. Its IUPAC name is dimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]pentanedioate.

Molecular Properties

Compound Namedimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]pentanedioate
PubChem CID59294994
Molecular FormulaC35H37N5O8
Molecular Weight655.71 g/mol
Exact Mass655.26
IUPAC Namedimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]pentanedioate
SMILESCCOC(=O)c1cccc(-c2cccc(CN(Cc3cccc(-c4cccc(C(=O)OCC)n4)n3)C(CCC(=O)OC)C(=O)OC)n2)n1
InChIInChI=1S/C35H37N5O8/c1-5-47-33(42)29-17-9-15-27(38-29)25-13-7-11-23(36-25)21-40(31(35(44)46-4)19-20-32(41)45-3)22-24-12-8-14-26(37-24)28-16-10-18-30(39-28)34(43)48-6-2/h7-18,31H,5-6,19-22H2,1-4H3
InChIKeyNCVQNSMADZTKHB-UHFFFAOYSA-N
XLogP4.45
TPSA160.00 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.71
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]pentanedioate?
The IUPAC name of dimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]pentanedioate (CID 59294994) is dimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]pentanedioate.
What is the SMILES notation for dimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]pentanedioate?
The canonical SMILES for dimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]pentanedioate is CCOC(=O)c1cccc(-c2cccc(CN(Cc3cccc(-c4cccc(C(=O)OCC)n4)n3)C(CCC(=O)OC)C(=O)OC)n2)n1.
What is the InChIKey of dimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]pentanedioate?
The InChIKey is NCVQNSMADZTKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O8/c1-5-47-33(42)29-17-9-15-27(38-29)25-13-7-11-23(36-25)21-40(31(35(44)46-4)19-20-32(41)45-3)22-24-12-8-14-26(37-24)28-16-10-18-30(39-28)34(43)48-6-2/h7-18,31H,5-6,19-22H2,1-4H3.
What are the key properties of dimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]pentanedioate?
dimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]pentanedioate has a molecular weight of 655.71 g/mol, XLogP of 4.45, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]pentanedioate is sourced from PubChem (CID 59294994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).