(E)-3-(4-methoxynaphthalen-1-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one

C23H23N3O2 — CID 6003822

IUPAC(E)-3-(4-methoxynaphthalen-1-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCN(c3ccccn3)CC2)c2ccccc12
InChIInChI=1S/C23H23N3O2/c1-28-21-11-9-18(19-6-2-3-7-20(19)21)10-12-23(27)26-16-14-25(15-17-26)22-8-4-5-13-24-22/h2-13H,14-17H2,1H3/b12-10+
InChIKeyZPHNQFGKRLKKFA-ZRDIBKRKSA-N
MW373.46 g/mol
LogP3.61
Rot. Bonds4

About (E)-3-(4-methoxynaphthalen-1-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one

(E)-3-(4-methoxynaphthalen-1-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 6003822) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is (E)-3-(4-methoxynaphthalen-1-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methoxynaphthalen-1-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
PubChem CID6003822
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name(E)-3-(4-methoxynaphthalen-1-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCN(c3ccccn3)CC2)c2ccccc12
InChIInChI=1S/C23H23N3O2/c1-28-21-11-9-18(19-6-2-3-7-20(19)21)10-12-23(27)26-16-14-25(15-17-26)22-8-4-5-13-24-22/h2-13H,14-17H2,1H3/b12-10+
InChIKeyZPHNQFGKRLKKFA-ZRDIBKRKSA-N
XLogP3.61
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxynaphthalen-1-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methoxynaphthalen-1-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one (CID 6003822) is (E)-3-(4-methoxynaphthalen-1-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methoxynaphthalen-1-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methoxynaphthalen-1-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCN(c3ccccn3)CC2)c2ccccc12.
What is the InChIKey of (E)-3-(4-methoxynaphthalen-1-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is ZPHNQFGKRLKKFA-ZRDIBKRKSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-28-21-11-9-18(19-6-2-3-7-20(19)21)10-12-23(27)26-16-14-25(15-17-26)22-8-4-5-13-24-22/h2-13H,14-17H2,1H3/b12-10+.
What are the key properties of (E)-3-(4-methoxynaphthalen-1-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(4-methoxynaphthalen-1-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 373.46 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxynaphthalen-1-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 6003822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).