ethyl 6-[6-[[[6-(6-acetyl-2-pyridinyl)-2-pyridinyl]methyl-(1-methoxy-1,3-dioxobutan-2-yl)amino]methyl]-2-pyridinyl]pyridine-2-carboxylate

C32H31N5O6 — CID 59557615

IUPACethyl 6-[6-[[[6-(6-acetyl-2-pyridinyl)-2-pyridinyl]methyl-(1-methoxy-1,3-dioxobutan-2-yl)amino]methyl]-2-pyridinyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(-c2cccc(CN(Cc3cccc(-c4cccc(C(C)=O)n4)n3)C(C(C)=O)C(=O)OC)n2)n1
InChIInChI=1S/C32H31N5O6/c1-5-43-31(40)29-17-9-16-28(36-29)26-14-7-11-23(34-26)19-37(30(21(3)39)32(41)42-4)18-22-10-6-13-25(33-22)27-15-8-12-24(35-27)20(2)38/h6-17,30H,5,18-19H2,1-4H3
InChIKeyNEMLSAJYDCQSOE-UHFFFAOYSA-N
MW581.63 g/mol
LogP4.11
Rot. Bonds12

About ethyl 6-[6-[[[6-(6-acetyl-2-pyridinyl)-2-pyridinyl]methyl-(1-methoxy-1,3-dioxobutan-2-yl)amino]methyl]-2-pyridinyl]pyridine-2-carboxylate

ethyl 6-[6-[[[6-(6-acetyl-2-pyridinyl)-2-pyridinyl]methyl-(1-methoxy-1,3-dioxobutan-2-yl)amino]methyl]-2-pyridinyl]pyridine-2-carboxylate (PubChem CID 59557615) has the molecular formula C32H31N5O6 and a molecular weight of 581.63 g/mol. Its IUPAC name is ethyl 6-[6-[[[6-(6-acetyl-2-pyridinyl)-2-pyridinyl]methyl-(1-methoxy-1,3-dioxobutan-2-yl)amino]methyl]-2-pyridinyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[6-[[[6-(6-acetyl-2-pyridinyl)-2-pyridinyl]methyl-(1-methoxy-1,3-dioxobutan-2-yl)amino]methyl]-2-pyridinyl]pyridine-2-carboxylate
PubChem CID59557615
Molecular FormulaC32H31N5O6
Molecular Weight581.63 g/mol
Exact Mass581.23
IUPAC Nameethyl 6-[6-[[[6-(6-acetyl-2-pyridinyl)-2-pyridinyl]methyl-(1-methoxy-1,3-dioxobutan-2-yl)amino]methyl]-2-pyridinyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(-c2cccc(CN(Cc3cccc(-c4cccc(C(C)=O)n4)n3)C(C(C)=O)C(=O)OC)n2)n1
InChIInChI=1S/C32H31N5O6/c1-5-43-31(40)29-17-9-16-28(36-29)26-14-7-11-23(34-26)19-37(30(21(3)39)32(41)42-4)18-22-10-6-13-25(33-22)27-15-8-12-24(35-27)20(2)38/h6-17,30H,5,18-19H2,1-4H3
InChIKeyNEMLSAJYDCQSOE-UHFFFAOYSA-N
XLogP4.11
TPSA141.54 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.63
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 6-[6-[[[6-(6-acetyl-2-pyridinyl)-2-pyridinyl]methyl-(1-methoxy-1,3-dioxobutan-2-yl)amino]methyl]-2-pyridinyl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[6-[[[6-(6-acetyl-2-pyridinyl)-2-pyridinyl]methyl-(1-methoxy-1,3-dioxobutan-2-yl)amino]methyl]-2-pyridinyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[6-[[[6-(6-acetyl-2-pyridinyl)-2-pyridinyl]methyl-(1-methoxy-1,3-dioxobutan-2-yl)amino]methyl]-2-pyridinyl]pyridine-2-carboxylate (CID 59557615) is ethyl 6-[6-[[[6-(6-acetyl-2-pyridinyl)-2-pyridinyl]methyl-(1-methoxy-1,3-dioxobutan-2-yl)amino]methyl]-2-pyridinyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[6-[[[6-(6-acetyl-2-pyridinyl)-2-pyridinyl]methyl-(1-methoxy-1,3-dioxobutan-2-yl)amino]methyl]-2-pyridinyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[6-[[[6-(6-acetyl-2-pyridinyl)-2-pyridinyl]methyl-(1-methoxy-1,3-dioxobutan-2-yl)amino]methyl]-2-pyridinyl]pyridine-2-carboxylate is CCOC(=O)c1cccc(-c2cccc(CN(Cc3cccc(-c4cccc(C(C)=O)n4)n3)C(C(C)=O)C(=O)OC)n2)n1.
What is the InChIKey of ethyl 6-[6-[[[6-(6-acetyl-2-pyridinyl)-2-pyridinyl]methyl-(1-methoxy-1,3-dioxobutan-2-yl)amino]methyl]-2-pyridinyl]pyridine-2-carboxylate?
The InChIKey is NEMLSAJYDCQSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O6/c1-5-43-31(40)29-17-9-16-28(36-29)26-14-7-11-23(34-26)19-37(30(21(3)39)32(41)42-4)18-22-10-6-13-25(33-22)27-15-8-12-24(35-27)20(2)38/h6-17,30H,5,18-19H2,1-4H3.
What are the key properties of ethyl 6-[6-[[[6-(6-acetyl-2-pyridinyl)-2-pyridinyl]methyl-(1-methoxy-1,3-dioxobutan-2-yl)amino]methyl]-2-pyridinyl]pyridine-2-carboxylate?
ethyl 6-[6-[[[6-(6-acetyl-2-pyridinyl)-2-pyridinyl]methyl-(1-methoxy-1,3-dioxobutan-2-yl)amino]methyl]-2-pyridinyl]pyridine-2-carboxylate has a molecular weight of 581.63 g/mol, XLogP of 4.11, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[6-[[[6-(6-acetyl-2-pyridinyl)-2-pyridinyl]methyl-(1-methoxy-1,3-dioxobutan-2-yl)amino]methyl]-2-pyridinyl]pyridine-2-carboxylate is sourced from PubChem (CID 59557615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).