(4,5-dimethoxy-2-nitrophenyl)-(4-pyridin-3-yloxypiperidin-1-yl)methanone

C19H21N3O6 — CID 90566046

IUPAC(4,5-dimethoxy-2-nitrophenyl)-(4-pyridin-3-yloxypiperidin-1-yl)methanone
SMILESCOc1cc(C(=O)N2CCC(Oc3cccnc3)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H21N3O6/c1-26-17-10-15(16(22(24)25)11-18(17)27-2)19(23)21-8-5-13(6-9-21)28-14-4-3-7-20-12-14/h3-4,7,10-13H,5-6,8-9H2,1-2H3
InChIKeyZDXGOKQAGUARRG-UHFFFAOYSA-N
MW387.39 g/mol
LogP2.69
Rot. Bonds6

About (4,5-dimethoxy-2-nitrophenyl)-(4-pyridin-3-yloxypiperidin-1-yl)methanone

(4,5-dimethoxy-2-nitrophenyl)-(4-pyridin-3-yloxypiperidin-1-yl)methanone (PubChem CID 90566046) has the molecular formula C19H21N3O6 and a molecular weight of 387.39 g/mol. Its IUPAC name is (4,5-dimethoxy-2-nitrophenyl)-(4-pyridin-3-yloxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name(4,5-dimethoxy-2-nitrophenyl)-(4-pyridin-3-yloxypiperidin-1-yl)methanone
PubChem CID90566046
Molecular FormulaC19H21N3O6
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Name(4,5-dimethoxy-2-nitrophenyl)-(4-pyridin-3-yloxypiperidin-1-yl)methanone
SMILESCOc1cc(C(=O)N2CCC(Oc3cccnc3)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H21N3O6/c1-26-17-10-15(16(22(24)25)11-18(17)27-2)19(23)21-8-5-13(6-9-21)28-14-4-3-7-20-12-14/h3-4,7,10-13H,5-6,8-9H2,1-2H3
InChIKeyZDXGOKQAGUARRG-UHFFFAOYSA-N
XLogP2.69
TPSA104.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

(4-pyridin-3-yloxypiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 90565963
azepan-1-yl-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]methanone
CID 31610743
[(3R)-3-aminopyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
CID 119412224
(E)-3-(3,4-dimethoxyphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)prop-2-en-1-one
CID 90565992
[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 122249994
(2-nitrophenyl)-(4-pyrazin-2-yloxypiperidin-1-yl)methanone
CID 90559010
(5-ethoxy-4-methoxy-2-nitrophenyl)-(4-phenylpiperidin-1-yl)methanone
CID 24660158
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 119638114
1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide
CID 32978677
2-(4-nitrophenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone
CID 90566015
4-(3-methoxy-4-nitrophenoxy)piperidine-1-carboxylic acid
CID 156749027
(4-amino-3,3-dimethylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
CID 120820362

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-nitrophenyl)-(4-pyridin-3-yloxypiperidin-1-yl)methanone?
The IUPAC name of (4,5-dimethoxy-2-nitrophenyl)-(4-pyridin-3-yloxypiperidin-1-yl)methanone (CID 90566046) is (4,5-dimethoxy-2-nitrophenyl)-(4-pyridin-3-yloxypiperidin-1-yl)methanone.
What is the SMILES notation for (4,5-dimethoxy-2-nitrophenyl)-(4-pyridin-3-yloxypiperidin-1-yl)methanone?
The canonical SMILES for (4,5-dimethoxy-2-nitrophenyl)-(4-pyridin-3-yloxypiperidin-1-yl)methanone is COc1cc(C(=O)N2CCC(Oc3cccnc3)CC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (4,5-dimethoxy-2-nitrophenyl)-(4-pyridin-3-yloxypiperidin-1-yl)methanone?
The InChIKey is ZDXGOKQAGUARRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6/c1-26-17-10-15(16(22(24)25)11-18(17)27-2)19(23)21-8-5-13(6-9-21)28-14-4-3-7-20-12-14/h3-4,7,10-13H,5-6,8-9H2,1-2H3.
What are the key properties of (4,5-dimethoxy-2-nitrophenyl)-(4-pyridin-3-yloxypiperidin-1-yl)methanone?
(4,5-dimethoxy-2-nitrophenyl)-(4-pyridin-3-yloxypiperidin-1-yl)methanone has a molecular weight of 387.39 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-nitrophenyl)-(4-pyridin-3-yloxypiperidin-1-yl)methanone is sourced from PubChem (CID 90566046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).