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

C26H27ClFN5O2 — CID 58799205

IUPAC6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESCN(C)CCCOc1nc2ccc(Cl)cc2c(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1C#N
InChIInChI=1S/C26H27ClFN5O2/c1-31(2)10-3-15-35-25-22(17-29)24(21-16-19(27)6-9-23(21)30-25)32-11-13-33(14-12-32)26(34)18-4-7-20(28)8-5-18/h4-9,16H,3,10-15H2,1-2H3
InChIKeyZUWOOBGKXTUAOA-UHFFFAOYSA-N
MW495.99 g/mol
LogP4.19
Rot. Bonds7

About 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile

6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile (PubChem CID 58799205) has the molecular formula C26H27ClFN5O2 and a molecular weight of 495.99 g/mol. Its IUPAC name is 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile
PubChem CID58799205
Molecular FormulaC26H27ClFN5O2
Molecular Weight495.99 g/mol
Exact Mass495.18
IUPAC Name6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESCN(C)CCCOc1nc2ccc(Cl)cc2c(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1C#N
InChIInChI=1S/C26H27ClFN5O2/c1-31(2)10-3-15-35-25-22(17-29)24(21-16-19(27)6-9-23(21)30-25)32-11-13-33(14-12-32)26(34)18-4-7-20(28)8-5-18/h4-9,16H,3,10-15H2,1-2H3
InChIKeyZUWOOBGKXTUAOA-UHFFFAOYSA-N
XLogP4.19
TPSA72.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 54.19
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 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile?
The IUPAC name of 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile (CID 58799205) is 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile?
The canonical SMILES for 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile is CN(C)CCCOc1nc2ccc(Cl)cc2c(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1C#N.
What is the InChIKey of 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile?
The InChIKey is ZUWOOBGKXTUAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN5O2/c1-31(2)10-3-15-35-25-22(17-29)24(21-16-19(27)6-9-23(21)30-25)32-11-13-33(14-12-32)26(34)18-4-7-20(28)8-5-18/h4-9,16H,3,10-15H2,1-2H3.
What are the key properties of 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile?
6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile has a molecular weight of 495.99 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 58799205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).