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

C25H28IN5O3 — CID 89356892

IUPAC2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-(iodomethyl)quinoline-3-carbonitrile
SMILESCN(C)CCCOc1nc2ccc(CI)cc2c(N2CCN(C(=O)c3ccco3)CC2)c1C#N
InChIInChI=1S/C25H28IN5O3/c1-29(2)8-4-14-34-24-20(17-27)23(19-15-18(16-26)6-7-21(19)28-24)30-9-11-31(12-10-30)25(32)22-5-3-13-33-22/h3,5-7,13,15H,4,8-12,14,16H2,1-2H3
InChIKeyKHUYLSJFIZEAAP-UHFFFAOYSA-N
MW573.44 g/mol
LogP3.93
Rot. Bonds8

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

2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-(iodomethyl)quinoline-3-carbonitrile (PubChem CID 89356892) has the molecular formula C25H28IN5O3 and a molecular weight of 573.44 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-(iodomethyl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-(iodomethyl)quinoline-3-carbonitrile
PubChem CID89356892
Molecular FormulaC25H28IN5O3
Molecular Weight573.44 g/mol
Exact Mass573.12
IUPAC Name2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-(iodomethyl)quinoline-3-carbonitrile
SMILESCN(C)CCCOc1nc2ccc(CI)cc2c(N2CCN(C(=O)c3ccco3)CC2)c1C#N
InChIInChI=1S/C25H28IN5O3/c1-29(2)8-4-14-34-24-20(17-27)23(19-15-18(16-26)6-7-21(19)28-24)30-9-11-31(12-10-30)25(32)22-5-3-13-33-22/h3,5-7,13,15H,4,8-12,14,16H2,1-2H3
InChIKeyKHUYLSJFIZEAAP-UHFFFAOYSA-N
XLogP3.93
TPSA85.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.44
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-(iodomethyl)quinoline-3-carbonitrile?
The IUPAC name of 2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-(iodomethyl)quinoline-3-carbonitrile (CID 89356892) is 2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-(iodomethyl)quinoline-3-carbonitrile.
What is the SMILES notation for 2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-(iodomethyl)quinoline-3-carbonitrile?
The canonical SMILES for 2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-(iodomethyl)quinoline-3-carbonitrile is CN(C)CCCOc1nc2ccc(CI)cc2c(N2CCN(C(=O)c3ccco3)CC2)c1C#N.
What is the InChIKey of 2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-(iodomethyl)quinoline-3-carbonitrile?
The InChIKey is KHUYLSJFIZEAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28IN5O3/c1-29(2)8-4-14-34-24-20(17-27)23(19-15-18(16-26)6-7-21(19)28-24)30-9-11-31(12-10-30)25(32)22-5-3-13-33-22/h3,5-7,13,15H,4,8-12,14,16H2,1-2H3.
What are the key properties of 2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-(iodomethyl)quinoline-3-carbonitrile?
2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-(iodomethyl)quinoline-3-carbonitrile has a molecular weight of 573.44 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-(iodomethyl)quinoline-3-carbonitrile is sourced from PubChem (CID 89356892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).