1-[4-[4-[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]piperazin-1-yl]phenyl]ethanone

C29H25N3O4 — CID 2965617

IUPAC1-[4-[4-[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cc(-c4ccc5c(c4)OCO5)nc4ccccc34)CC2)cc1
InChIInChI=1S/C29H25N3O4/c1-19(33)20-6-9-22(10-7-20)31-12-14-32(15-13-31)29(34)24-17-26(30-25-5-3-2-4-23(24)25)21-8-11-27-28(16-21)36-18-35-27/h2-11,16-17H,12-15,18H2,1H3
InChIKeyZCYFZLFUQXRIQO-UHFFFAOYSA-N
MW479.54 g/mol
LogP4.80
Rot. Bonds4

About 1-[4-[4-[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]piperazin-1-yl]phenyl]ethanone

1-[4-[4-[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 2965617) has the molecular formula C29H25N3O4 and a molecular weight of 479.54 g/mol. Its IUPAC name is 1-[4-[4-[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]piperazin-1-yl]phenyl]ethanone
PubChem CID2965617
Molecular FormulaC29H25N3O4
Molecular Weight479.54 g/mol
Exact Mass479.18
IUPAC Name1-[4-[4-[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cc(-c4ccc5c(c4)OCO5)nc4ccccc34)CC2)cc1
InChIInChI=1S/C29H25N3O4/c1-19(33)20-6-9-22(10-7-20)31-12-14-32(15-13-31)29(34)24-17-26(30-25-5-3-2-4-23(24)25)21-8-11-27-28(16-21)36-18-35-27/h2-11,16-17H,12-15,18H2,1H3
InChIKeyZCYFZLFUQXRIQO-UHFFFAOYSA-N
XLogP4.80
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]piperazin-1-yl]phenyl]ethanone (CID 2965617) is 1-[4-[4-[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)c3cc(-c4ccc5c(c4)OCO5)nc4ccccc34)CC2)cc1.
What is the InChIKey of 1-[4-[4-[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is ZCYFZLFUQXRIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O4/c1-19(33)20-6-9-22(10-7-20)31-12-14-32(15-13-31)29(34)24-17-26(30-25-5-3-2-4-23(24)25)21-8-11-27-28(16-21)36-18-35-27/h2-11,16-17H,12-15,18H2,1H3.
What are the key properties of 1-[4-[4-[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]piperazin-1-yl]phenyl]ethanone?
1-[4-[4-[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 479.54 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 2965617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).