1-benzyl-3-N-(2,3-dihydro-1H-inden-2-yl)-4-oxo-5-N-prop-2-enylpyridine-3,5-dicarboxamide

C26H25N3O3 — CID 42471213

IUPAC1-benzyl-3-N-(2,3-dihydro-1H-inden-2-yl)-4-oxo-5-N-prop-2-enylpyridine-3,5-dicarboxamide
SMILESC=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)NC2Cc3ccccc3C2)c1=O
InChIInChI=1S/C26H25N3O3/c1-2-12-27-25(31)22-16-29(15-18-8-4-3-5-9-18)17-23(24(22)30)26(32)28-21-13-19-10-6-7-11-20(19)14-21/h2-11,16-17,21H,1,12-15H2,(H,27,31)(H,28,32)
InChIKeyDWPZMSNOVJAYPI-UHFFFAOYSA-N
MW427.50 g/mol
LogP2.71
Rot. Bonds7

About 1-benzyl-3-N-(2,3-dihydro-1H-inden-2-yl)-4-oxo-5-N-prop-2-enylpyridine-3,5-dicarboxamide

1-benzyl-3-N-(2,3-dihydro-1H-inden-2-yl)-4-oxo-5-N-prop-2-enylpyridine-3,5-dicarboxamide (PubChem CID 42471213) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 1-benzyl-3-N-(2,3-dihydro-1H-inden-2-yl)-4-oxo-5-N-prop-2-enylpyridine-3,5-dicarboxamide.

Molecular Properties

Compound Name1-benzyl-3-N-(2,3-dihydro-1H-inden-2-yl)-4-oxo-5-N-prop-2-enylpyridine-3,5-dicarboxamide
PubChem CID42471213
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name1-benzyl-3-N-(2,3-dihydro-1H-inden-2-yl)-4-oxo-5-N-prop-2-enylpyridine-3,5-dicarboxamide
SMILESC=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)NC2Cc3ccccc3C2)c1=O
InChIInChI=1S/C26H25N3O3/c1-2-12-27-25(31)22-16-29(15-18-8-4-3-5-9-18)17-23(24(22)30)26(32)28-21-13-19-10-6-7-11-20(19)14-21/h2-11,16-17,21H,1,12-15H2,(H,27,31)(H,28,32)
InChIKeyDWPZMSNOVJAYPI-UHFFFAOYSA-N
XLogP2.71
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-N-(2,3-dihydro-1H-inden-2-yl)-4-oxo-5-N-prop-2-enylpyridine-3,5-dicarboxamide?
The IUPAC name of 1-benzyl-3-N-(2,3-dihydro-1H-inden-2-yl)-4-oxo-5-N-prop-2-enylpyridine-3,5-dicarboxamide (CID 42471213) is 1-benzyl-3-N-(2,3-dihydro-1H-inden-2-yl)-4-oxo-5-N-prop-2-enylpyridine-3,5-dicarboxamide.
What is the SMILES notation for 1-benzyl-3-N-(2,3-dihydro-1H-inden-2-yl)-4-oxo-5-N-prop-2-enylpyridine-3,5-dicarboxamide?
The canonical SMILES for 1-benzyl-3-N-(2,3-dihydro-1H-inden-2-yl)-4-oxo-5-N-prop-2-enylpyridine-3,5-dicarboxamide is C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)NC2Cc3ccccc3C2)c1=O.
What is the InChIKey of 1-benzyl-3-N-(2,3-dihydro-1H-inden-2-yl)-4-oxo-5-N-prop-2-enylpyridine-3,5-dicarboxamide?
The InChIKey is DWPZMSNOVJAYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-2-12-27-25(31)22-16-29(15-18-8-4-3-5-9-18)17-23(24(22)30)26(32)28-21-13-19-10-6-7-11-20(19)14-21/h2-11,16-17,21H,1,12-15H2,(H,27,31)(H,28,32).
What are the key properties of 1-benzyl-3-N-(2,3-dihydro-1H-inden-2-yl)-4-oxo-5-N-prop-2-enylpyridine-3,5-dicarboxamide?
1-benzyl-3-N-(2,3-dihydro-1H-inden-2-yl)-4-oxo-5-N-prop-2-enylpyridine-3,5-dicarboxamide has a molecular weight of 427.50 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-N-(2,3-dihydro-1H-inden-2-yl)-4-oxo-5-N-prop-2-enylpyridine-3,5-dicarboxamide is sourced from PubChem (CID 42471213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).