2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile

C26H28FN5O2 — CID 58799210

IUPAC2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESCN(C)CCCOc1nc2ccccc2c(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1C#N
InChIInChI=1S/C26H28FN5O2/c1-30(2)12-5-17-34-25-22(18-28)24(21-6-3-4-7-23(21)29-25)31-13-15-32(16-14-31)26(33)19-8-10-20(27)11-9-19/h3-4,6-11H,5,12-17H2,1-2H3
InChIKeyCAYMCIMUIIOKNP-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.54
Rot. Bonds7

About 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile

2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile (PubChem CID 58799210) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile
PubChem CID58799210
Molecular FormulaC26H28FN5O2
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC Name2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESCN(C)CCCOc1nc2ccccc2c(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1C#N
InChIInChI=1S/C26H28FN5O2/c1-30(2)12-5-17-34-25-22(18-28)24(21-6-3-4-7-23(21)29-25)31-13-15-32(16-14-31)26(33)19-8-10-20(27)11-9-19/h3-4,6-11H,5,12-17H2,1-2H3
InChIKeyCAYMCIMUIIOKNP-UHFFFAOYSA-N
XLogP3.54
TPSA72.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile?
The IUPAC name of 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile (CID 58799210) is 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile?
The canonical SMILES for 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile is CN(C)CCCOc1nc2ccccc2c(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1C#N.
What is the InChIKey of 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile?
The InChIKey is CAYMCIMUIIOKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-30(2)12-5-17-34-25-22(18-28)24(21-6-3-4-7-23(21)29-25)31-13-15-32(16-14-31)26(33)19-8-10-20(27)11-9-19/h3-4,6-11H,5,12-17H2,1-2H3.
What are the key properties of 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile?
2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile has a molecular weight of 461.54 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 58799210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).