(E)-3-(2-propoxyquinolin-3-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one

C25H28N4O2 — CID 78826590

IUPAC(E)-3-(2-propoxyquinolin-3-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
SMILESCCCOc1nc2ccccc2cc1/C=C/C(=O)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C25H28N4O2/c1-2-17-31-25-21(18-20-7-3-4-9-23(20)27-25)10-11-24(30)29-15-13-28(14-16-29)19-22-8-5-6-12-26-22/h3-12,18H,2,13-17,19H2,1H3/b11-10+
InChIKeyFDICRUOGTJOHTJ-ZHACJKMWSA-N
MW416.53 g/mol
LogP3.78
Rot. Bonds7

About (E)-3-(2-propoxyquinolin-3-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(2-propoxyquinolin-3-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 78826590) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is (E)-3-(2-propoxyquinolin-3-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-propoxyquinolin-3-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID78826590
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name(E)-3-(2-propoxyquinolin-3-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
SMILESCCCOc1nc2ccccc2cc1/C=C/C(=O)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C25H28N4O2/c1-2-17-31-25-21(18-20-7-3-4-9-23(20)27-25)10-11-24(30)29-15-13-28(14-16-29)19-22-8-5-6-12-26-22/h3-12,18H,2,13-17,19H2,1H3/b11-10+
InChIKeyFDICRUOGTJOHTJ-ZHACJKMWSA-N
XLogP3.78
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-propoxyquinolin-3-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-propoxyquinolin-3-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one (CID 78826590) is (E)-3-(2-propoxyquinolin-3-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-propoxyquinolin-3-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-propoxyquinolin-3-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one is CCCOc1nc2ccccc2cc1/C=C/C(=O)N1CCN(Cc2ccccn2)CC1.
What is the InChIKey of (E)-3-(2-propoxyquinolin-3-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is FDICRUOGTJOHTJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-2-17-31-25-21(18-20-7-3-4-9-23(20)27-25)10-11-24(30)29-15-13-28(14-16-29)19-22-8-5-6-12-26-22/h3-12,18H,2,13-17,19H2,1H3/b11-10+.
What are the key properties of (E)-3-(2-propoxyquinolin-3-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(2-propoxyquinolin-3-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 416.53 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-propoxyquinolin-3-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 78826590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).