5-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-N-(2-methylpropyl)-4-oxo-1-propan-2-ylpyridine-3,5-dicarboxamide

C24H31N3O4 — CID 45237306

IUPAC5-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-N-(2-methylpropyl)-4-oxo-1-propan-2-ylpyridine-3,5-dicarboxamide
SMILESCC(C)CNC(=O)c1cn(C(C)C)cc(C(=O)NCC2OCCc3ccccc32)c1=O
InChIInChI=1S/C24H31N3O4/c1-15(2)11-25-23(29)19-13-27(16(3)4)14-20(22(19)28)24(30)26-12-21-18-8-6-5-7-17(18)9-10-31-21/h5-8,13-16,21H,9-12H2,1-4H3,(H,25,29)(H,26,30)
InChIKeyIQVWBUJKSDHMDI-UHFFFAOYSA-N
MW425.53 g/mol
LogP2.86
Rot. Bonds7

About 5-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-N-(2-methylpropyl)-4-oxo-1-propan-2-ylpyridine-3,5-dicarboxamide

5-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-N-(2-methylpropyl)-4-oxo-1-propan-2-ylpyridine-3,5-dicarboxamide (PubChem CID 45237306) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is 5-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-N-(2-methylpropyl)-4-oxo-1-propan-2-ylpyridine-3,5-dicarboxamide.

Molecular Properties

Compound Name5-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-N-(2-methylpropyl)-4-oxo-1-propan-2-ylpyridine-3,5-dicarboxamide
PubChem CID45237306
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name5-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-N-(2-methylpropyl)-4-oxo-1-propan-2-ylpyridine-3,5-dicarboxamide
SMILESCC(C)CNC(=O)c1cn(C(C)C)cc(C(=O)NCC2OCCc3ccccc32)c1=O
InChIInChI=1S/C24H31N3O4/c1-15(2)11-25-23(29)19-13-27(16(3)4)14-20(22(19)28)24(30)26-12-21-18-8-6-5-7-17(18)9-10-31-21/h5-8,13-16,21H,9-12H2,1-4H3,(H,25,29)(H,26,30)
InChIKeyIQVWBUJKSDHMDI-UHFFFAOYSA-N
XLogP2.86
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-N-(2-methylpropyl)-4-oxo-1-propan-2-ylpyridine-3,5-dicarboxamide?
The IUPAC name of 5-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-N-(2-methylpropyl)-4-oxo-1-propan-2-ylpyridine-3,5-dicarboxamide (CID 45237306) is 5-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-N-(2-methylpropyl)-4-oxo-1-propan-2-ylpyridine-3,5-dicarboxamide.
What is the SMILES notation for 5-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-N-(2-methylpropyl)-4-oxo-1-propan-2-ylpyridine-3,5-dicarboxamide?
The canonical SMILES for 5-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-N-(2-methylpropyl)-4-oxo-1-propan-2-ylpyridine-3,5-dicarboxamide is CC(C)CNC(=O)c1cn(C(C)C)cc(C(=O)NCC2OCCc3ccccc32)c1=O.
What is the InChIKey of 5-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-N-(2-methylpropyl)-4-oxo-1-propan-2-ylpyridine-3,5-dicarboxamide?
The InChIKey is IQVWBUJKSDHMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-15(2)11-25-23(29)19-13-27(16(3)4)14-20(22(19)28)24(30)26-12-21-18-8-6-5-7-17(18)9-10-31-21/h5-8,13-16,21H,9-12H2,1-4H3,(H,25,29)(H,26,30).
What are the key properties of 5-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-N-(2-methylpropyl)-4-oxo-1-propan-2-ylpyridine-3,5-dicarboxamide?
5-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-N-(2-methylpropyl)-4-oxo-1-propan-2-ylpyridine-3,5-dicarboxamide has a molecular weight of 425.53 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-N-(2-methylpropyl)-4-oxo-1-propan-2-ylpyridine-3,5-dicarboxamide is sourced from PubChem (CID 45237306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).