(E)-1-(4-methylpiperazin-1-yl)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-en-1-one

C23H23N3O — CID 164619353

IUPAC(E)-1-(4-methylpiperazin-1-yl)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-en-1-one
SMILESCN1CCN(C(=O)/C=C/c2ccncc2-c2ccc3ccccc3c2)CC1
InChIInChI=1S/C23H23N3O/c1-25-12-14-26(15-13-25)23(27)9-8-19-10-11-24-17-22(19)21-7-6-18-4-2-3-5-20(18)16-21/h2-11,16-17H,12-15H2,1H3/b9-8+
InChIKeyNCRYAJLEMHYRPQ-CMDGGOBGSA-N
MW357.46 g/mol
LogP3.69
Rot. Bonds3

About (E)-1-(4-methylpiperazin-1-yl)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-en-1-one

(E)-1-(4-methylpiperazin-1-yl)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-en-1-one (PubChem CID 164619353) has the molecular formula C23H23N3O and a molecular weight of 357.46 g/mol. Its IUPAC name is (E)-1-(4-methylpiperazin-1-yl)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methylpiperazin-1-yl)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-en-1-one
PubChem CID164619353
Molecular FormulaC23H23N3O
Molecular Weight357.46 g/mol
Exact Mass357.18
IUPAC Name(E)-1-(4-methylpiperazin-1-yl)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-en-1-one
SMILESCN1CCN(C(=O)/C=C/c2ccncc2-c2ccc3ccccc3c2)CC1
InChIInChI=1S/C23H23N3O/c1-25-12-14-26(15-13-25)23(27)9-8-19-10-11-24-17-22(19)21-7-6-18-4-2-3-5-20(18)16-21/h2-11,16-17H,12-15H2,1H3/b9-8+
InChIKeyNCRYAJLEMHYRPQ-CMDGGOBGSA-N
XLogP3.69
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-1-(4-methylpiperazin-1-yl)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methylpiperazin-1-yl)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-en-1-one (CID 164619353) is (E)-1-(4-methylpiperazin-1-yl)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methylpiperazin-1-yl)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methylpiperazin-1-yl)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-en-1-one is CN1CCN(C(=O)/C=C/c2ccncc2-c2ccc3ccccc3c2)CC1.
What is the InChIKey of (E)-1-(4-methylpiperazin-1-yl)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-en-1-one?
The InChIKey is NCRYAJLEMHYRPQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H23N3O/c1-25-12-14-26(15-13-25)23(27)9-8-19-10-11-24-17-22(19)21-7-6-18-4-2-3-5-20(18)16-21/h2-11,16-17H,12-15H2,1H3/b9-8+.
What are the key properties of (E)-1-(4-methylpiperazin-1-yl)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-en-1-one?
(E)-1-(4-methylpiperazin-1-yl)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-en-1-one has a molecular weight of 357.46 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methylpiperazin-1-yl)-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-en-1-one is sourced from PubChem (CID 164619353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).