4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-2-(4-pyrazol-1-ylphenyl)quinoline

C30H32ClN5 — CID 129029356

IUPAC4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-2-(4-pyrazol-1-ylphenyl)quinoline
SMILESC=C(CCCC)N1CCN(C(=C)c2ccc3c(Cl)cc(-c4ccc(-n5cccn5)cc4)nc3c2)CC1
InChIInChI=1S/C30H32ClN5/c1-4-5-7-22(2)34-16-18-35(19-17-34)23(3)25-10-13-27-28(31)21-29(33-30(27)20-25)24-8-11-26(12-9-24)36-15-6-14-32-36/h6,8-15,20-21H,2-5,7,16-19H2,1H3
InChIKeyVEWICWXELDHHCW-UHFFFAOYSA-N
MW498.07 g/mol
LogP7.03
Rot. Bonds8

About 4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-2-(4-pyrazol-1-ylphenyl)quinoline

4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-2-(4-pyrazol-1-ylphenyl)quinoline (PubChem CID 129029356) has the molecular formula C30H32ClN5 and a molecular weight of 498.07 g/mol. Its IUPAC name is 4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-2-(4-pyrazol-1-ylphenyl)quinoline.

Molecular Properties

Compound Name4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-2-(4-pyrazol-1-ylphenyl)quinoline
PubChem CID129029356
Molecular FormulaC30H32ClN5
Molecular Weight498.07 g/mol
Exact Mass497.23
IUPAC Name4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-2-(4-pyrazol-1-ylphenyl)quinoline
SMILESC=C(CCCC)N1CCN(C(=C)c2ccc3c(Cl)cc(-c4ccc(-n5cccn5)cc4)nc3c2)CC1
InChIInChI=1S/C30H32ClN5/c1-4-5-7-22(2)34-16-18-35(19-17-34)23(3)25-10-13-27-28(31)21-29(33-30(27)20-25)24-8-11-26(12-9-24)36-15-6-14-32-36/h6,8-15,20-21H,2-5,7,16-19H2,1H3
InChIKeyVEWICWXELDHHCW-UHFFFAOYSA-N
XLogP7.03
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.07
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-2-(4-pyrazol-1-ylphenyl)quinoline?
The IUPAC name of 4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-2-(4-pyrazol-1-ylphenyl)quinoline (CID 129029356) is 4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-2-(4-pyrazol-1-ylphenyl)quinoline.
What is the SMILES notation for 4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-2-(4-pyrazol-1-ylphenyl)quinoline?
The canonical SMILES for 4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-2-(4-pyrazol-1-ylphenyl)quinoline is C=C(CCCC)N1CCN(C(=C)c2ccc3c(Cl)cc(-c4ccc(-n5cccn5)cc4)nc3c2)CC1.
What is the InChIKey of 4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-2-(4-pyrazol-1-ylphenyl)quinoline?
The InChIKey is VEWICWXELDHHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5/c1-4-5-7-22(2)34-16-18-35(19-17-34)23(3)25-10-13-27-28(31)21-29(33-30(27)20-25)24-8-11-26(12-9-24)36-15-6-14-32-36/h6,8-15,20-21H,2-5,7,16-19H2,1H3.
What are the key properties of 4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-2-(4-pyrazol-1-ylphenyl)quinoline?
4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-2-(4-pyrazol-1-ylphenyl)quinoline has a molecular weight of 498.07 g/mol, XLogP of 7.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-2-(4-pyrazol-1-ylphenyl)quinoline is sourced from PubChem (CID 129029356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).