4-amino-6-tert-butyl-3-[5-(5-tert-butyl-6-oxo-1H-pyridin-2-yl)-2,5-dimethylhexan-2-yl]-1H-pyridin-2-one

C26H41N3O2 — CID 166901091

IUPAC4-amino-6-tert-butyl-3-[5-(5-tert-butyl-6-oxo-1H-pyridin-2-yl)-2,5-dimethylhexan-2-yl]-1H-pyridin-2-one
SMILESCC(C)(C)c1cc(N)c(C(C)(C)CCC(C)(C)c2ccc(C(C)(C)C)c(=O)[nH]2)c(=O)[nH]1
InChIInChI=1S/C26H41N3O2/c1-23(2,3)16-11-12-18(28-21(16)30)25(7,8)13-14-26(9,10)20-17(27)15-19(24(4,5)6)29-22(20)31/h11-12,15H,13-14H2,1-10H3,(H,28,30)(H3,27,29,31)
InChIKeyKEAFHCRJCBHPEX-UHFFFAOYSA-N
MW427.63 g/mol
LogP5.28
Rot. Bonds5

About 4-amino-6-tert-butyl-3-[5-(5-tert-butyl-6-oxo-1H-pyridin-2-yl)-2,5-dimethylhexan-2-yl]-1H-pyridin-2-one

4-amino-6-tert-butyl-3-[5-(5-tert-butyl-6-oxo-1H-pyridin-2-yl)-2,5-dimethylhexan-2-yl]-1H-pyridin-2-one (PubChem CID 166901091) has the molecular formula C26H41N3O2 and a molecular weight of 427.63 g/mol. Its IUPAC name is 4-amino-6-tert-butyl-3-[5-(5-tert-butyl-6-oxo-1H-pyridin-2-yl)-2,5-dimethylhexan-2-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-amino-6-tert-butyl-3-[5-(5-tert-butyl-6-oxo-1H-pyridin-2-yl)-2,5-dimethylhexan-2-yl]-1H-pyridin-2-one
PubChem CID166901091
Molecular FormulaC26H41N3O2
Molecular Weight427.63 g/mol
Exact Mass427.32
IUPAC Name4-amino-6-tert-butyl-3-[5-(5-tert-butyl-6-oxo-1H-pyridin-2-yl)-2,5-dimethylhexan-2-yl]-1H-pyridin-2-one
SMILESCC(C)(C)c1cc(N)c(C(C)(C)CCC(C)(C)c2ccc(C(C)(C)C)c(=O)[nH]2)c(=O)[nH]1
InChIInChI=1S/C26H41N3O2/c1-23(2,3)16-11-12-18(28-21(16)30)25(7,8)13-14-26(9,10)20-17(27)15-19(24(4,5)6)29-22(20)31/h11-12,15H,13-14H2,1-10H3,(H,28,30)(H3,27,29,31)
InChIKeyKEAFHCRJCBHPEX-UHFFFAOYSA-N
XLogP5.28
TPSA91.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.63
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-tert-butyl-3-[5-(5-tert-butyl-6-oxo-1H-pyridin-2-yl)-2,5-dimethylhexan-2-yl]-1H-pyridin-2-one?
The IUPAC name of 4-amino-6-tert-butyl-3-[5-(5-tert-butyl-6-oxo-1H-pyridin-2-yl)-2,5-dimethylhexan-2-yl]-1H-pyridin-2-one (CID 166901091) is 4-amino-6-tert-butyl-3-[5-(5-tert-butyl-6-oxo-1H-pyridin-2-yl)-2,5-dimethylhexan-2-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-amino-6-tert-butyl-3-[5-(5-tert-butyl-6-oxo-1H-pyridin-2-yl)-2,5-dimethylhexan-2-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-amino-6-tert-butyl-3-[5-(5-tert-butyl-6-oxo-1H-pyridin-2-yl)-2,5-dimethylhexan-2-yl]-1H-pyridin-2-one is CC(C)(C)c1cc(N)c(C(C)(C)CCC(C)(C)c2ccc(C(C)(C)C)c(=O)[nH]2)c(=O)[nH]1.
What is the InChIKey of 4-amino-6-tert-butyl-3-[5-(5-tert-butyl-6-oxo-1H-pyridin-2-yl)-2,5-dimethylhexan-2-yl]-1H-pyridin-2-one?
The InChIKey is KEAFHCRJCBHPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O2/c1-23(2,3)16-11-12-18(28-21(16)30)25(7,8)13-14-26(9,10)20-17(27)15-19(24(4,5)6)29-22(20)31/h11-12,15H,13-14H2,1-10H3,(H,28,30)(H3,27,29,31).
What are the key properties of 4-amino-6-tert-butyl-3-[5-(5-tert-butyl-6-oxo-1H-pyridin-2-yl)-2,5-dimethylhexan-2-yl]-1H-pyridin-2-one?
4-amino-6-tert-butyl-3-[5-(5-tert-butyl-6-oxo-1H-pyridin-2-yl)-2,5-dimethylhexan-2-yl]-1H-pyridin-2-one has a molecular weight of 427.63 g/mol, XLogP of 5.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-tert-butyl-3-[5-(5-tert-butyl-6-oxo-1H-pyridin-2-yl)-2,5-dimethylhexan-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 166901091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).