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

C33H33N5O8 — CID 59295004

IUPACdimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate
SMILESCCOC(=O)c1cccc(-c2cccc(CN(Cc3cccc(-c4cccc(C(=O)OCC)n4)n3)C(C(=O)OC)C(=O)OC)n2)n1
InChIInChI=1S/C33H33N5O8/c1-5-45-30(39)27-17-9-15-25(36-27)23-13-7-11-21(34-23)19-38(29(32(41)43-3)33(42)44-4)20-22-12-8-14-24(35-22)26-16-10-18-28(37-26)31(40)46-6-2/h7-18,29H,5-6,19-20H2,1-4H3
InChIKeyBPEJRKFZPGWBJU-UHFFFAOYSA-N
MW627.65 g/mol
LogP3.67
Rot. Bonds13

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

dimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate (PubChem CID 59295004) has the molecular formula C33H33N5O8 and a molecular weight of 627.65 g/mol. Its IUPAC name is dimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate
PubChem CID59295004
Molecular FormulaC33H33N5O8
Molecular Weight627.65 g/mol
Exact Mass627.23
IUPAC Namedimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate
SMILESCCOC(=O)c1cccc(-c2cccc(CN(Cc3cccc(-c4cccc(C(=O)OCC)n4)n3)C(C(=O)OC)C(=O)OC)n2)n1
InChIInChI=1S/C33H33N5O8/c1-5-45-30(39)27-17-9-15-25(36-27)23-13-7-11-21(34-23)19-38(29(32(41)43-3)33(42)44-4)20-22-12-8-14-24(35-22)26-16-10-18-28(37-26)31(40)46-6-2/h7-18,29H,5-6,19-20H2,1-4H3
InChIKeyBPEJRKFZPGWBJU-UHFFFAOYSA-N
XLogP3.67
TPSA160.00 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.65
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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]propanedioate?
The IUPAC name of dimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate (CID 59295004) is dimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate.
What is the SMILES notation for dimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate?
The canonical SMILES for dimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate is CCOC(=O)c1cccc(-c2cccc(CN(Cc3cccc(-c4cccc(C(=O)OCC)n4)n3)C(C(=O)OC)C(=O)OC)n2)n1.
What is the InChIKey of dimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate?
The InChIKey is BPEJRKFZPGWBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O8/c1-5-45-30(39)27-17-9-15-25(36-27)23-13-7-11-21(34-23)19-38(29(32(41)43-3)33(42)44-4)20-22-12-8-14-24(35-22)26-16-10-18-28(37-26)31(40)46-6-2/h7-18,29H,5-6,19-20H2,1-4H3.
What are the key properties of dimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate?
dimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate has a molecular weight of 627.65 g/mol, XLogP of 3.67, 13 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]propanedioate is sourced from PubChem (CID 59295004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).