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

C24H26ClN5O3 — CID 58799209

IUPAC6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESCN(C)CCCOc1nc2ccc(Cl)cc2c(N2CCN(C(=O)c3ccco3)CC2)c1C#N
InChIInChI=1S/C24H26ClN5O3/c1-28(2)8-4-14-33-23-19(16-26)22(18-15-17(25)6-7-20(18)27-23)29-9-11-30(12-10-29)24(31)21-5-3-13-32-21/h3,5-7,13,15H,4,8-12,14H2,1-2H3
InChIKeyVKSNBKVVKXLXLC-UHFFFAOYSA-N
MW467.96 g/mol
LogP3.65
Rot. Bonds7

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

6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile (PubChem CID 58799209) has the molecular formula C24H26ClN5O3 and a molecular weight of 467.96 g/mol. Its IUPAC name is 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
PubChem CID58799209
Molecular FormulaC24H26ClN5O3
Molecular Weight467.96 g/mol
Exact Mass467.17
IUPAC Name6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESCN(C)CCCOc1nc2ccc(Cl)cc2c(N2CCN(C(=O)c3ccco3)CC2)c1C#N
InChIInChI=1S/C24H26ClN5O3/c1-28(2)8-4-14-33-23-19(16-26)22(18-15-17(25)6-7-20(18)27-23)29-9-11-30(12-10-29)24(31)21-5-3-13-32-21/h3,5-7,13,15H,4,8-12,14H2,1-2H3
InChIKeyVKSNBKVVKXLXLC-UHFFFAOYSA-N
XLogP3.65
TPSA85.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.96
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The IUPAC name of 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile (CID 58799209) is 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The canonical SMILES for 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile is CN(C)CCCOc1nc2ccc(Cl)cc2c(N2CCN(C(=O)c3ccco3)CC2)c1C#N.
What is the InChIKey of 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The InChIKey is VKSNBKVVKXLXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O3/c1-28(2)8-4-14-33-23-19(16-26)22(18-15-17(25)6-7-20(18)27-23)29-9-11-30(12-10-29)24(31)21-5-3-13-32-21/h3,5-7,13,15H,4,8-12,14H2,1-2H3.
What are the key properties of 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile has a molecular weight of 467.96 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 58799209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).