1-[(2S)-butan-2-yl]-5-N-butyl-4-oxo-3-N-prop-2-enylpyridine-3,5-dicarboxamide

C18H27N3O3 — CID 42420972

IUPAC1-[(2S)-butan-2-yl]-5-N-butyl-4-oxo-3-N-prop-2-enylpyridine-3,5-dicarboxamide
SMILESC=CCNC(=O)c1cn([C@@H](C)CC)cc(C(=O)NCCCC)c1=O
InChIInChI=1S/C18H27N3O3/c1-5-8-10-20-18(24)15-12-21(13(4)7-3)11-14(16(15)22)17(23)19-9-6-2/h6,11-13H,2,5,7-10H2,1,3-4H3,(H,19,23)(H,20,24)/t13-/m0/s1
InChIKeyIVBRYHWDDFVLKE-ZDUSSCGKSA-N
MW333.43 g/mol
LogP2.27
Rot. Bonds9

About 1-[(2S)-butan-2-yl]-5-N-butyl-4-oxo-3-N-prop-2-enylpyridine-3,5-dicarboxamide

1-[(2S)-butan-2-yl]-5-N-butyl-4-oxo-3-N-prop-2-enylpyridine-3,5-dicarboxamide (PubChem CID 42420972) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-5-N-butyl-4-oxo-3-N-prop-2-enylpyridine-3,5-dicarboxamide.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-5-N-butyl-4-oxo-3-N-prop-2-enylpyridine-3,5-dicarboxamide
PubChem CID42420972
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name1-[(2S)-butan-2-yl]-5-N-butyl-4-oxo-3-N-prop-2-enylpyridine-3,5-dicarboxamide
SMILESC=CCNC(=O)c1cn([C@@H](C)CC)cc(C(=O)NCCCC)c1=O
InChIInChI=1S/C18H27N3O3/c1-5-8-10-20-18(24)15-12-21(13(4)7-3)11-14(16(15)22)17(23)19-9-6-2/h6,11-13H,2,5,7-10H2,1,3-4H3,(H,19,23)(H,20,24)/t13-/m0/s1
InChIKeyIVBRYHWDDFVLKE-ZDUSSCGKSA-N
XLogP2.27
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(2S)-butan-2-yl]-5-N-butyl-4-oxo-3-N-prop-2-enylpyridine-3,5-dicarboxamide 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 1-[(2S)-butan-2-yl]-5-N-butyl-4-oxo-3-N-prop-2-enylpyridine-3,5-dicarboxamide?
The IUPAC name of 1-[(2S)-butan-2-yl]-5-N-butyl-4-oxo-3-N-prop-2-enylpyridine-3,5-dicarboxamide (CID 42420972) is 1-[(2S)-butan-2-yl]-5-N-butyl-4-oxo-3-N-prop-2-enylpyridine-3,5-dicarboxamide.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-5-N-butyl-4-oxo-3-N-prop-2-enylpyridine-3,5-dicarboxamide?
The canonical SMILES for 1-[(2S)-butan-2-yl]-5-N-butyl-4-oxo-3-N-prop-2-enylpyridine-3,5-dicarboxamide is C=CCNC(=O)c1cn([C@@H](C)CC)cc(C(=O)NCCCC)c1=O.
What is the InChIKey of 1-[(2S)-butan-2-yl]-5-N-butyl-4-oxo-3-N-prop-2-enylpyridine-3,5-dicarboxamide?
The InChIKey is IVBRYHWDDFVLKE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-5-8-10-20-18(24)15-12-21(13(4)7-3)11-14(16(15)22)17(23)19-9-6-2/h6,11-13H,2,5,7-10H2,1,3-4H3,(H,19,23)(H,20,24)/t13-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-5-N-butyl-4-oxo-3-N-prop-2-enylpyridine-3,5-dicarboxamide?
1-[(2S)-butan-2-yl]-5-N-butyl-4-oxo-3-N-prop-2-enylpyridine-3,5-dicarboxamide has a molecular weight of 333.43 g/mol, XLogP of 2.27, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-5-N-butyl-4-oxo-3-N-prop-2-enylpyridine-3,5-dicarboxamide is sourced from PubChem (CID 42420972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).