[4-[(3-nitro-2-piperidin-1-yl-4-pyridinyl)oxy]phenyl]-phenylmethanone

C23H21N3O4 — CID 141107654

IUPAC[4-[(3-nitro-2-piperidin-1-yl-4-pyridinyl)oxy]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(Oc2ccnc(N3CCCCC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C23H21N3O4/c27-22(17-7-3-1-4-8-17)18-9-11-19(12-10-18)30-20-13-14-24-23(21(20)26(28)29)25-15-5-2-6-16-25/h1,3-4,7-14H,2,5-6,15-16H2
InChIKeyGZVMJFUALSGQFP-UHFFFAOYSA-N
MW403.44 g/mol
LogP5.00
Rot. Bonds6

About [4-[(3-nitro-2-piperidin-1-yl-4-pyridinyl)oxy]phenyl]-phenylmethanone

[4-[(3-nitro-2-piperidin-1-yl-4-pyridinyl)oxy]phenyl]-phenylmethanone (PubChem CID 141107654) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is [4-[(3-nitro-2-piperidin-1-yl-4-pyridinyl)oxy]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(3-nitro-2-piperidin-1-yl-4-pyridinyl)oxy]phenyl]-phenylmethanone
PubChem CID141107654
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name[4-[(3-nitro-2-piperidin-1-yl-4-pyridinyl)oxy]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(Oc2ccnc(N3CCCCC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C23H21N3O4/c27-22(17-7-3-1-4-8-17)18-9-11-19(12-10-18)30-20-13-14-24-23(21(20)26(28)29)25-15-5-2-6-16-25/h1,3-4,7-14H,2,5-6,15-16H2
InChIKeyGZVMJFUALSGQFP-UHFFFAOYSA-N
XLogP5.00
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.44
LogP ≤ 55.00
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-nitro-2-piperidin-1-yl-4-pyridinyl)oxy]phenyl]-phenylmethanone?
The IUPAC name of [4-[(3-nitro-2-piperidin-1-yl-4-pyridinyl)oxy]phenyl]-phenylmethanone (CID 141107654) is [4-[(3-nitro-2-piperidin-1-yl-4-pyridinyl)oxy]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[(3-nitro-2-piperidin-1-yl-4-pyridinyl)oxy]phenyl]-phenylmethanone?
The canonical SMILES for [4-[(3-nitro-2-piperidin-1-yl-4-pyridinyl)oxy]phenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(Oc2ccnc(N3CCCCC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of [4-[(3-nitro-2-piperidin-1-yl-4-pyridinyl)oxy]phenyl]-phenylmethanone?
The InChIKey is GZVMJFUALSGQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c27-22(17-7-3-1-4-8-17)18-9-11-19(12-10-18)30-20-13-14-24-23(21(20)26(28)29)25-15-5-2-6-16-25/h1,3-4,7-14H,2,5-6,15-16H2.
What are the key properties of [4-[(3-nitro-2-piperidin-1-yl-4-pyridinyl)oxy]phenyl]-phenylmethanone?
[4-[(3-nitro-2-piperidin-1-yl-4-pyridinyl)oxy]phenyl]-phenylmethanone has a molecular weight of 403.44 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-nitro-2-piperidin-1-yl-4-pyridinyl)oxy]phenyl]-phenylmethanone is sourced from PubChem (CID 141107654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).