ethyl 2-[[2-[2-(azepan-1-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]acetyl]amino]acetate

C19H29N3O5 — CID 27646392

IUPACethyl 2-[[2-[2-(azepan-1-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)Cn1cc(OC)c(=O)cc1CN1CCCCCC1
InChIInChI=1S/C19H29N3O5/c1-3-27-19(25)11-20-18(24)14-22-13-17(26-2)16(23)10-15(22)12-21-8-6-4-5-7-9-21/h10,13H,3-9,11-12,14H2,1-2H3,(H,20,24)
InChIKeyZDFRROHNDRCVSV-UHFFFAOYSA-N
MW379.46 g/mol
LogP0.91
Rot. Bonds8

About ethyl 2-[[2-[2-(azepan-1-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]acetyl]amino]acetate

ethyl 2-[[2-[2-(azepan-1-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]acetyl]amino]acetate (PubChem CID 27646392) has the molecular formula C19H29N3O5 and a molecular weight of 379.46 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(azepan-1-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(azepan-1-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]acetyl]amino]acetate
PubChem CID27646392
Molecular FormulaC19H29N3O5
Molecular Weight379.46 g/mol
Exact Mass379.21
IUPAC Nameethyl 2-[[2-[2-(azepan-1-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)Cn1cc(OC)c(=O)cc1CN1CCCCCC1
InChIInChI=1S/C19H29N3O5/c1-3-27-19(25)11-20-18(24)14-22-13-17(26-2)16(23)10-15(22)12-21-8-6-4-5-7-9-21/h10,13H,3-9,11-12,14H2,1-2H3,(H,20,24)
InChIKeyZDFRROHNDRCVSV-UHFFFAOYSA-N
XLogP0.91
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(azepan-1-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[2-(azepan-1-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]acetyl]amino]acetate (CID 27646392) is ethyl 2-[[2-[2-(azepan-1-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[2-(azepan-1-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[2-(azepan-1-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]acetyl]amino]acetate is CCOC(=O)CNC(=O)Cn1cc(OC)c(=O)cc1CN1CCCCCC1.
What is the InChIKey of ethyl 2-[[2-[2-(azepan-1-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]acetyl]amino]acetate?
The InChIKey is ZDFRROHNDRCVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5/c1-3-27-19(25)11-20-18(24)14-22-13-17(26-2)16(23)10-15(22)12-21-8-6-4-5-7-9-21/h10,13H,3-9,11-12,14H2,1-2H3,(H,20,24).
What are the key properties of ethyl 2-[[2-[2-(azepan-1-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]acetyl]amino]acetate?
ethyl 2-[[2-[2-(azepan-1-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]acetyl]amino]acetate has a molecular weight of 379.46 g/mol, XLogP of 0.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(azepan-1-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]acetyl]amino]acetate is sourced from PubChem (CID 27646392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).