butyl 1-[(1S)-1-(3-methoxyphenyl)ethyl]-5-(methylcarbamoyl)-6-oxopyridine-3-carboxylate

C21H26N2O5 — CID 139538156

IUPACbutyl 1-[(1S)-1-(3-methoxyphenyl)ethyl]-5-(methylcarbamoyl)-6-oxopyridine-3-carboxylate
SMILESCCCCOC(=O)c1cc(C(=O)NC)c(=O)n([C@@H](C)c2cccc(OC)c2)c1
InChIInChI=1S/C21H26N2O5/c1-5-6-10-28-21(26)16-12-18(19(24)22-3)20(25)23(13-16)14(2)15-8-7-9-17(11-15)27-4/h7-9,11-14H,5-6,10H2,1-4H3,(H,22,24)/t14-/m0/s1
InChIKeyJJQFLWNFZUNOPZ-AWEZNQCLSA-N
MW386.45 g/mol
LogP2.78
Rot. Bonds8

About butyl 1-[(1S)-1-(3-methoxyphenyl)ethyl]-5-(methylcarbamoyl)-6-oxopyridine-3-carboxylate

butyl 1-[(1S)-1-(3-methoxyphenyl)ethyl]-5-(methylcarbamoyl)-6-oxopyridine-3-carboxylate (PubChem CID 139538156) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is butyl 1-[(1S)-1-(3-methoxyphenyl)ethyl]-5-(methylcarbamoyl)-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namebutyl 1-[(1S)-1-(3-methoxyphenyl)ethyl]-5-(methylcarbamoyl)-6-oxopyridine-3-carboxylate
PubChem CID139538156
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Namebutyl 1-[(1S)-1-(3-methoxyphenyl)ethyl]-5-(methylcarbamoyl)-6-oxopyridine-3-carboxylate
SMILESCCCCOC(=O)c1cc(C(=O)NC)c(=O)n([C@@H](C)c2cccc(OC)c2)c1
InChIInChI=1S/C21H26N2O5/c1-5-6-10-28-21(26)16-12-18(19(24)22-3)20(25)23(13-16)14(2)15-8-7-9-17(11-15)27-4/h7-9,11-14H,5-6,10H2,1-4H3,(H,22,24)/t14-/m0/s1
InChIKeyJJQFLWNFZUNOPZ-AWEZNQCLSA-N
XLogP2.78
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 1-[(1S)-1-(3-methoxyphenyl)ethyl]-5-(methylcarbamoyl)-6-oxopyridine-3-carboxylate?
The IUPAC name of butyl 1-[(1S)-1-(3-methoxyphenyl)ethyl]-5-(methylcarbamoyl)-6-oxopyridine-3-carboxylate (CID 139538156) is butyl 1-[(1S)-1-(3-methoxyphenyl)ethyl]-5-(methylcarbamoyl)-6-oxopyridine-3-carboxylate.
What is the SMILES notation for butyl 1-[(1S)-1-(3-methoxyphenyl)ethyl]-5-(methylcarbamoyl)-6-oxopyridine-3-carboxylate?
The canonical SMILES for butyl 1-[(1S)-1-(3-methoxyphenyl)ethyl]-5-(methylcarbamoyl)-6-oxopyridine-3-carboxylate is CCCCOC(=O)c1cc(C(=O)NC)c(=O)n([C@@H](C)c2cccc(OC)c2)c1.
What is the InChIKey of butyl 1-[(1S)-1-(3-methoxyphenyl)ethyl]-5-(methylcarbamoyl)-6-oxopyridine-3-carboxylate?
The InChIKey is JJQFLWNFZUNOPZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-5-6-10-28-21(26)16-12-18(19(24)22-3)20(25)23(13-16)14(2)15-8-7-9-17(11-15)27-4/h7-9,11-14H,5-6,10H2,1-4H3,(H,22,24)/t14-/m0/s1.
What are the key properties of butyl 1-[(1S)-1-(3-methoxyphenyl)ethyl]-5-(methylcarbamoyl)-6-oxopyridine-3-carboxylate?
butyl 1-[(1S)-1-(3-methoxyphenyl)ethyl]-5-(methylcarbamoyl)-6-oxopyridine-3-carboxylate has a molecular weight of 386.45 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-[(1S)-1-(3-methoxyphenyl)ethyl]-5-(methylcarbamoyl)-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 139538156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).