1-[1-[2-nitro-4-(piperidine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

C25H28N4O5 — CID 10205087

IUPAC1-[1-[2-nitro-4-(piperidine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=C(c1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c([N+](=O)[O-])c1)N1CCCCC1
InChIInChI=1S/C25H28N4O5/c30-24(27-12-4-1-5-13-27)18-8-9-22(23(16-18)29(32)33)26-14-10-20(11-15-26)28-21-7-3-2-6-19(21)17-34-25(28)31/h2-3,6-9,16,20H,1,4-5,10-15,17H2
InChIKeyKOHDRSJJKVPPJE-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.35
Rot. Bonds4

About 1-[1-[2-nitro-4-(piperidine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

1-[1-[2-nitro-4-(piperidine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 10205087) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is 1-[1-[2-nitro-4-(piperidine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-[2-nitro-4-(piperidine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID10205087
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Name1-[1-[2-nitro-4-(piperidine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=C(c1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c([N+](=O)[O-])c1)N1CCCCC1
InChIInChI=1S/C25H28N4O5/c30-24(27-12-4-1-5-13-27)18-8-9-22(23(16-18)29(32)33)26-14-10-20(11-15-26)28-21-7-3-2-6-19(21)17-34-25(28)31/h2-3,6-9,16,20H,1,4-5,10-15,17H2
InChIKeyKOHDRSJJKVPPJE-UHFFFAOYSA-N
XLogP4.35
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[1-[2-nitro-4-(piperidine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-[1-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-nitrophenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 10209739
1-[1-[2-nitro-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 10302462
1-[1-[4-(2,5-dimethyl-2,5-dihydropyrrole-1-carbonyl)-2-nitrophenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 22644668
N-ethyl-N-methyl-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide
CID 10160322
N-[2-(2-hydroxyethoxy)ethyl]-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide
CID 10227886
N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide
CID 10278426
methyl 3-hydroxy-2-[[3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzoyl]amino]propanoate
CID 10163850
N-[2-(4-methylpentan-2-ylamino)ethyl]-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide
CID 10208373
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581
4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]benzaldehyde
CID 86180170
N,N-bis(2-hydroxyethyl)-3-(oxidoamino)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide
CID 142069720
1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
CID 4845441

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-nitro-4-(piperidine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-[2-nitro-4-(piperidine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 10205087) is 1-[1-[2-nitro-4-(piperidine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-[2-nitro-4-(piperidine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-[2-nitro-4-(piperidine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is O=C(c1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c([N+](=O)[O-])c1)N1CCCCC1.
What is the InChIKey of 1-[1-[2-nitro-4-(piperidine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is KOHDRSJJKVPPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5/c30-24(27-12-4-1-5-13-27)18-8-9-22(23(16-18)29(32)33)26-14-10-20(11-15-26)28-21-7-3-2-6-19(21)17-34-25(28)31/h2-3,6-9,16,20H,1,4-5,10-15,17H2.
What are the key properties of 1-[1-[2-nitro-4-(piperidine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
1-[1-[2-nitro-4-(piperidine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 464.52 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-nitro-4-(piperidine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 10205087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).