2-(4-amino-3-pyridinyl)-4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzoxazin-3-one

C25H34N4O2 — CID 23555267

IUPAC2-(4-amino-3-pyridinyl)-4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzoxazin-3-one
SMILESC[C@@H]1CCC[C@H](C)N1CCCCCN1C(=O)C(c2cnccc2N)Oc2ccccc21
InChIInChI=1S/C25H34N4O2/c1-18-9-8-10-19(2)28(18)15-6-3-7-16-29-22-11-4-5-12-23(22)31-24(25(29)30)20-17-27-14-13-21(20)26/h4-5,11-14,17-19,24H,3,6-10,15-16H2,1-2H3,(H2,26,27)/t18-,19+,24?
InChIKeyWCRUXTYQIIQULG-QRQCMCJISA-N
MW422.57 g/mol
LogP4.56
Rot. Bonds7

About 2-(4-amino-3-pyridinyl)-4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzoxazin-3-one

2-(4-amino-3-pyridinyl)-4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzoxazin-3-one (PubChem CID 23555267) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 2-(4-amino-3-pyridinyl)-4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-(4-amino-3-pyridinyl)-4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzoxazin-3-one
PubChem CID23555267
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC Name2-(4-amino-3-pyridinyl)-4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzoxazin-3-one
SMILESC[C@@H]1CCC[C@H](C)N1CCCCCN1C(=O)C(c2cnccc2N)Oc2ccccc21
InChIInChI=1S/C25H34N4O2/c1-18-9-8-10-19(2)28(18)15-6-3-7-16-29-22-11-4-5-12-23(22)31-24(25(29)30)20-17-27-14-13-21(20)26/h4-5,11-14,17-19,24H,3,6-10,15-16H2,1-2H3,(H2,26,27)/t18-,19+,24?
InChIKeyWCRUXTYQIIQULG-QRQCMCJISA-N
XLogP4.56
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-amino-3-pyridinyl)-4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzoxazin-3-one with MolForge

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Related Compounds

2-(6-aminopyrazin-2-yl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzoxazin-3-one
CID 23555270
4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-phenyl-1,4-benzoxazin-3-one
CID 10740121
2-(3,4-dichlorophenyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzoxazin-3-one
CID 10743171
2-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]-1,3-oxazole-5-carboximidamide
CID 23555259
3-[4-[6-[(2R,6S)-2,6-dimethylpiperidin-1-yl]hexyl]-3-oxo-1,4-benzoxazin-2-yl]benzonitrile
CID 10551331
3-[4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3-oxo-1,4-benzoxazin-2-yl]-N'-hydroxybenzenecarboximidamide
CID 18675052
3-[4-[6-(2,6-dimethylpiperidin-1-yl)hexyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide
CID 18675298
3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]-4-phenylmethoxybenzonitrile
CID 59033335
4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-(3-ethanimidoylphenyl)-1,4-benzoxazin-3-one
CID 59104535
[(Z)-[amino-[3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]phenyl]methylidene]amino] 2,2,2-trifluoroacetate
CID 10745453
3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-nitro-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide
CID 23555311
4-(4-aminobutyl)-2-phenyl-1,4-benzoxazin-3-one
CID 82022144

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-pyridinyl)-4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzoxazin-3-one?
The IUPAC name of 2-(4-amino-3-pyridinyl)-4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzoxazin-3-one (CID 23555267) is 2-(4-amino-3-pyridinyl)-4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-(4-amino-3-pyridinyl)-4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 2-(4-amino-3-pyridinyl)-4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzoxazin-3-one is C[C@@H]1CCC[C@H](C)N1CCCCCN1C(=O)C(c2cnccc2N)Oc2ccccc21.
What is the InChIKey of 2-(4-amino-3-pyridinyl)-4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzoxazin-3-one?
The InChIKey is WCRUXTYQIIQULG-QRQCMCJISA-N. The full InChI is InChI=1S/C25H34N4O2/c1-18-9-8-10-19(2)28(18)15-6-3-7-16-29-22-11-4-5-12-23(22)31-24(25(29)30)20-17-27-14-13-21(20)26/h4-5,11-14,17-19,24H,3,6-10,15-16H2,1-2H3,(H2,26,27)/t18-,19+,24?.
What are the key properties of 2-(4-amino-3-pyridinyl)-4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzoxazin-3-one?
2-(4-amino-3-pyridinyl)-4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzoxazin-3-one has a molecular weight of 422.57 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-pyridinyl)-4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 23555267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).