ethyl 4-[[6-[3-(hydroxymethyl)phenyl]-3-methylpyridine-2-carbonyl]amino]-3-methylpyridine-2-carboxylate

C23H23N3O4 — CID 122519836

IUPACethyl 4-[[6-[3-(hydroxymethyl)phenyl]-3-methylpyridine-2-carbonyl]amino]-3-methylpyridine-2-carboxylate
SMILESCCOC(=O)c1nccc(NC(=O)c2nc(-c3cccc(CO)c3)ccc2C)c1C
InChIInChI=1S/C23H23N3O4/c1-4-30-23(29)21-15(3)18(10-11-24-21)26-22(28)20-14(2)8-9-19(25-20)17-7-5-6-16(12-17)13-27/h5-12,27H,4,13H2,1-3H3,(H,24,26,28)
InChIKeyBBIRYVVAQDXJHM-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.68
Rot. Bonds6

About ethyl 4-[[6-[3-(hydroxymethyl)phenyl]-3-methylpyridine-2-carbonyl]amino]-3-methylpyridine-2-carboxylate

ethyl 4-[[6-[3-(hydroxymethyl)phenyl]-3-methylpyridine-2-carbonyl]amino]-3-methylpyridine-2-carboxylate (PubChem CID 122519836) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is ethyl 4-[[6-[3-(hydroxymethyl)phenyl]-3-methylpyridine-2-carbonyl]amino]-3-methylpyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[6-[3-(hydroxymethyl)phenyl]-3-methylpyridine-2-carbonyl]amino]-3-methylpyridine-2-carboxylate
PubChem CID122519836
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Nameethyl 4-[[6-[3-(hydroxymethyl)phenyl]-3-methylpyridine-2-carbonyl]amino]-3-methylpyridine-2-carboxylate
SMILESCCOC(=O)c1nccc(NC(=O)c2nc(-c3cccc(CO)c3)ccc2C)c1C
InChIInChI=1S/C23H23N3O4/c1-4-30-23(29)21-15(3)18(10-11-24-21)26-22(28)20-14(2)8-9-19(25-20)17-7-5-6-16(12-17)13-27/h5-12,27H,4,13H2,1-3H3,(H,24,26,28)
InChIKeyBBIRYVVAQDXJHM-UHFFFAOYSA-N
XLogP3.68
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[6-[3-(hydroxymethyl)phenyl]-3-methylpyridine-2-carbonyl]amino]-3-methylpyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-[3-(hydroxymethyl)phenyl]-3-methylpyridine-2-carbonyl]amino]-3-methylpyridine-2-carboxylate?
The IUPAC name of ethyl 4-[[6-[3-(hydroxymethyl)phenyl]-3-methylpyridine-2-carbonyl]amino]-3-methylpyridine-2-carboxylate (CID 122519836) is ethyl 4-[[6-[3-(hydroxymethyl)phenyl]-3-methylpyridine-2-carbonyl]amino]-3-methylpyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-[[6-[3-(hydroxymethyl)phenyl]-3-methylpyridine-2-carbonyl]amino]-3-methylpyridine-2-carboxylate?
The canonical SMILES for ethyl 4-[[6-[3-(hydroxymethyl)phenyl]-3-methylpyridine-2-carbonyl]amino]-3-methylpyridine-2-carboxylate is CCOC(=O)c1nccc(NC(=O)c2nc(-c3cccc(CO)c3)ccc2C)c1C.
What is the InChIKey of ethyl 4-[[6-[3-(hydroxymethyl)phenyl]-3-methylpyridine-2-carbonyl]amino]-3-methylpyridine-2-carboxylate?
The InChIKey is BBIRYVVAQDXJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-4-30-23(29)21-15(3)18(10-11-24-21)26-22(28)20-14(2)8-9-19(25-20)17-7-5-6-16(12-17)13-27/h5-12,27H,4,13H2,1-3H3,(H,24,26,28).
What are the key properties of ethyl 4-[[6-[3-(hydroxymethyl)phenyl]-3-methylpyridine-2-carbonyl]amino]-3-methylpyridine-2-carboxylate?
ethyl 4-[[6-[3-(hydroxymethyl)phenyl]-3-methylpyridine-2-carbonyl]amino]-3-methylpyridine-2-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-[3-(hydroxymethyl)phenyl]-3-methylpyridine-2-carbonyl]amino]-3-methylpyridine-2-carboxylate is sourced from PubChem (CID 122519836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).