4-chloro-2-(1-methylindazol-6-yl)-7-[1-(4-pent-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline

C28H30ClN5 — CID 129029085

IUPAC4-chloro-2-(1-methylindazol-6-yl)-7-[1-(4-pent-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline
SMILESC=C(CCC)N1CCN(C(=C)c2ccc3c(Cl)cc(-c4ccc5cnn(C)c5c4)nc3c2)CC1
InChIInChI=1S/C28H30ClN5/c1-5-6-19(2)33-11-13-34(14-12-33)20(3)21-9-10-24-25(29)17-26(31-27(24)15-21)22-7-8-23-18-30-32(4)28(23)16-22/h7-10,15-18H,2-3,5-6,11-14H2,1,4H3
InChIKeyINCIAFVJXUUQCI-UHFFFAOYSA-N
MW472.04 g/mol
LogP6.34
Rot. Bonds6

About 4-chloro-2-(1-methylindazol-6-yl)-7-[1-(4-pent-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline

4-chloro-2-(1-methylindazol-6-yl)-7-[1-(4-pent-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline (PubChem CID 129029085) has the molecular formula C28H30ClN5 and a molecular weight of 472.04 g/mol. Its IUPAC name is 4-chloro-2-(1-methylindazol-6-yl)-7-[1-(4-pent-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline.

Molecular Properties

Compound Name4-chloro-2-(1-methylindazol-6-yl)-7-[1-(4-pent-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline
PubChem CID129029085
Molecular FormulaC28H30ClN5
Molecular Weight472.04 g/mol
Exact Mass471.22
IUPAC Name4-chloro-2-(1-methylindazol-6-yl)-7-[1-(4-pent-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline
SMILESC=C(CCC)N1CCN(C(=C)c2ccc3c(Cl)cc(-c4ccc5cnn(C)c5c4)nc3c2)CC1
InChIInChI=1S/C28H30ClN5/c1-5-6-19(2)33-11-13-34(14-12-33)20(3)21-9-10-24-25(29)17-26(31-27(24)15-21)22-7-8-23-18-30-32(4)28(23)16-22/h7-10,15-18H,2-3,5-6,11-14H2,1,4H3
InChIKeyINCIAFVJXUUQCI-UHFFFAOYSA-N
XLogP6.34
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.04
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(1-methylindazol-6-yl)-7-[1-(4-pent-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline?
The IUPAC name of 4-chloro-2-(1-methylindazol-6-yl)-7-[1-(4-pent-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline (CID 129029085) is 4-chloro-2-(1-methylindazol-6-yl)-7-[1-(4-pent-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline.
What is the SMILES notation for 4-chloro-2-(1-methylindazol-6-yl)-7-[1-(4-pent-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline?
The canonical SMILES for 4-chloro-2-(1-methylindazol-6-yl)-7-[1-(4-pent-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline is C=C(CCC)N1CCN(C(=C)c2ccc3c(Cl)cc(-c4ccc5cnn(C)c5c4)nc3c2)CC1.
What is the InChIKey of 4-chloro-2-(1-methylindazol-6-yl)-7-[1-(4-pent-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline?
The InChIKey is INCIAFVJXUUQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5/c1-5-6-19(2)33-11-13-34(14-12-33)20(3)21-9-10-24-25(29)17-26(31-27(24)15-21)22-7-8-23-18-30-32(4)28(23)16-22/h7-10,15-18H,2-3,5-6,11-14H2,1,4H3.
What are the key properties of 4-chloro-2-(1-methylindazol-6-yl)-7-[1-(4-pent-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline?
4-chloro-2-(1-methylindazol-6-yl)-7-[1-(4-pent-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline has a molecular weight of 472.04 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1-methylindazol-6-yl)-7-[1-(4-pent-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline is sourced from PubChem (CID 129029085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).