[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate

C26H25N3O4 — CID 2484167

IUPAC[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCn1cc(C(=O)OCC(=O)c2cc(C)n(-c3ccccc3)c2C)c(=O)c2ccc(C)nc21
InChIInChI=1S/C26H25N3O4/c1-5-28-14-22(24(31)20-12-11-16(2)27-25(20)28)26(32)33-15-23(30)21-13-17(3)29(18(21)4)19-9-7-6-8-10-19/h6-14H,5,15H2,1-4H3
InChIKeyLCDXKYJRDPAZMG-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.17
Rot. Bonds6

About [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate

[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 2484167) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
PubChem CID2484167
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCn1cc(C(=O)OCC(=O)c2cc(C)n(-c3ccccc3)c2C)c(=O)c2ccc(C)nc21
InChIInChI=1S/C26H25N3O4/c1-5-28-14-22(24(31)20-12-11-16(2)27-25(20)28)26(32)33-15-23(30)21-13-17(3)29(18(21)4)19-9-7-6-8-10-19/h6-14H,5,15H2,1-4H3
InChIKeyLCDXKYJRDPAZMG-UHFFFAOYSA-N
XLogP4.17
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?
The IUPAC name of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate (CID 2484167) is [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate is CCn1cc(C(=O)OCC(=O)c2cc(C)n(-c3ccccc3)c2C)c(=O)c2ccc(C)nc21.
What is the InChIKey of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?
The InChIKey is LCDXKYJRDPAZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-5-28-14-22(24(31)20-12-11-16(2)27-25(20)28)26(32)33-15-23(30)21-13-17(3)29(18(21)4)19-9-7-6-8-10-19/h6-14H,5,15H2,1-4H3.
What are the key properties of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 443.50 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 2484167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).