(E)-1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypiperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one

C20H23N5O4 — CID 117054765

IUPAC(E)-1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypiperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCN(C)c1ccc(OC2CCCN(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)C2)nn1
InChIInChI=1S/C20H23N5O4/c1-23(2)18-10-11-19(22-21-18)29-17-4-3-13-24(14-17)20(26)12-7-15-5-8-16(9-6-15)25(27)28/h5-12,17H,3-4,13-14H2,1-2H3/b12-7+
InChIKeyROSWNAYDJDJFIN-KPKJPENVSA-N
MW397.44 g/mol
LogP2.53
Rot. Bonds6

About (E)-1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypiperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one

(E)-1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypiperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 117054765) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is (E)-1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypiperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypiperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID117054765
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name(E)-1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypiperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCN(C)c1ccc(OC2CCCN(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)C2)nn1
InChIInChI=1S/C20H23N5O4/c1-23(2)18-10-11-19(22-21-18)29-17-4-3-13-24(14-17)20(26)12-7-15-5-8-16(9-6-15)25(27)28/h5-12,17H,3-4,13-14H2,1-2H3/b12-7+
InChIKeyROSWNAYDJDJFIN-KPKJPENVSA-N
XLogP2.53
TPSA101.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-chlorophenyl)-1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 117054755
(E)-1-[3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 117054797
(E)-1-[3-(6-methoxypyridazin-3-yl)oxypiperidin-1-yl]-3-phenylprop-2-en-1-one
CID 117054743
1-(3-hydroxypiperidin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 74873981
1-[3-(methylamino)piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 76946195
2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]pyrrolidin-3-yl]oxypyridine-4-carbonitrile
CID 117054471
3-(4-nitrophenyl)-1-[4-[3-(4-nitrophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 3609478
(E)-1-(3-hydroxy-4-methylpiperidin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 103900422
2-methyl-5-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541262
[3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 91627626
N-tert-butyl-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidine-1-carboxamide
CID 90639762
[(3S)-1-but-2-enoylpiperidin-3-yl] 4-nitrobenzenesulfonate
CID 141407070

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypiperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypiperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one (CID 117054765) is (E)-1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypiperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypiperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypiperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one is CN(C)c1ccc(OC2CCCN(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)C2)nn1.
What is the InChIKey of (E)-1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypiperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is ROSWNAYDJDJFIN-KPKJPENVSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-23(2)18-10-11-19(22-21-18)29-17-4-3-13-24(14-17)20(26)12-7-15-5-8-16(9-6-15)25(27)28/h5-12,17H,3-4,13-14H2,1-2H3/b12-7+.
What are the key properties of (E)-1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypiperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
(E)-1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypiperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 397.44 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypiperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 117054765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).