5-[[7-[[(3R)-3-hydroxyoxan-4-ylidene]carbamoyl]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-N-methylpyridine-2-carboxamide

C23H25N3O5 — CID 163938358

IUPAC5-[[7-[[(3R)-3-hydroxyoxan-4-ylidene]carbamoyl]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(Cc2cc(C(=O)/N=C3\CCOC[C@@H]3O)c3c(c2C)CCO3)cn1
InChIInChI=1S/C23H25N3O5/c1-13-15(9-14-3-4-19(25-11-14)23(29)24-2)10-17(21-16(13)5-8-31-21)22(28)26-18-6-7-30-12-20(18)27/h3-4,10-11,20,27H,5-9,12H2,1-2H3,(H,24,29)/b26-18+/t20-/m0/s1
InChIKeyROTZXILZKRLKJB-VIHXGXMLSA-N
MW423.47 g/mol
LogP1.64
Rot. Bonds4

About 5-[[7-[[(3R)-3-hydroxyoxan-4-ylidene]carbamoyl]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-N-methylpyridine-2-carboxamide

5-[[7-[[(3R)-3-hydroxyoxan-4-ylidene]carbamoyl]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-N-methylpyridine-2-carboxamide (PubChem CID 163938358) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is 5-[[7-[[(3R)-3-hydroxyoxan-4-ylidene]carbamoyl]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[7-[[(3R)-3-hydroxyoxan-4-ylidene]carbamoyl]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-N-methylpyridine-2-carboxamide
PubChem CID163938358
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name5-[[7-[[(3R)-3-hydroxyoxan-4-ylidene]carbamoyl]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(Cc2cc(C(=O)/N=C3\CCOC[C@@H]3O)c3c(c2C)CCO3)cn1
InChIInChI=1S/C23H25N3O5/c1-13-15(9-14-3-4-19(25-11-14)23(29)24-2)10-17(21-16(13)5-8-31-21)22(28)26-18-6-7-30-12-20(18)27/h3-4,10-11,20,27H,5-9,12H2,1-2H3,(H,24,29)/b26-18+/t20-/m0/s1
InChIKeyROTZXILZKRLKJB-VIHXGXMLSA-N
XLogP1.64
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[7-[[(3R)-3-hydroxyoxan-4-ylidene]carbamoyl]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[[7-[[(3R)-3-hydroxyoxan-4-ylidene]carbamoyl]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-N-methylpyridine-2-carboxamide (CID 163938358) is 5-[[7-[[(3R)-3-hydroxyoxan-4-ylidene]carbamoyl]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[[7-[[(3R)-3-hydroxyoxan-4-ylidene]carbamoyl]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[[7-[[(3R)-3-hydroxyoxan-4-ylidene]carbamoyl]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(Cc2cc(C(=O)/N=C3\CCOC[C@@H]3O)c3c(c2C)CCO3)cn1.
What is the InChIKey of 5-[[7-[[(3R)-3-hydroxyoxan-4-ylidene]carbamoyl]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-N-methylpyridine-2-carboxamide?
The InChIKey is ROTZXILZKRLKJB-VIHXGXMLSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-13-15(9-14-3-4-19(25-11-14)23(29)24-2)10-17(21-16(13)5-8-31-21)22(28)26-18-6-7-30-12-20(18)27/h3-4,10-11,20,27H,5-9,12H2,1-2H3,(H,24,29)/b26-18+/t20-/m0/s1.
What are the key properties of 5-[[7-[[(3R)-3-hydroxyoxan-4-ylidene]carbamoyl]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-N-methylpyridine-2-carboxamide?
5-[[7-[[(3R)-3-hydroxyoxan-4-ylidene]carbamoyl]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-N-methylpyridine-2-carboxamide has a molecular weight of 423.47 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[7-[[(3R)-3-hydroxyoxan-4-ylidene]carbamoyl]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 163938358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).