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

C29H33ClN4 — CID 129028981

IUPAC4-chloro-2-(4-piperidin-1-ylphenyl)-7-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline
SMILESC=C(C)N1CCN(C(=C)c2ccc3c(Cl)cc(-c4ccc(N5CCCCC5)cc4)nc3c2)CC1
InChIInChI=1S/C29H33ClN4/c1-21(2)32-15-17-33(18-16-32)22(3)24-9-12-26-27(30)20-28(31-29(26)19-24)23-7-10-25(11-8-23)34-13-5-4-6-14-34/h7-12,19-20H,1,3-6,13-18H2,2H3
InChIKeySRUGCBKTSLLSSB-UHFFFAOYSA-N
MW473.06 g/mol
LogP6.67
Rot. Bonds5

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

4-chloro-2-(4-piperidin-1-ylphenyl)-7-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline (PubChem CID 129028981) has the molecular formula C29H33ClN4 and a molecular weight of 473.06 g/mol. Its IUPAC name is 4-chloro-2-(4-piperidin-1-ylphenyl)-7-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline.

Molecular Properties

Compound Name4-chloro-2-(4-piperidin-1-ylphenyl)-7-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline
PubChem CID129028981
Molecular FormulaC29H33ClN4
Molecular Weight473.06 g/mol
Exact Mass472.24
IUPAC Name4-chloro-2-(4-piperidin-1-ylphenyl)-7-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline
SMILESC=C(C)N1CCN(C(=C)c2ccc3c(Cl)cc(-c4ccc(N5CCCCC5)cc4)nc3c2)CC1
InChIInChI=1S/C29H33ClN4/c1-21(2)32-15-17-33(18-16-32)22(3)24-9-12-26-27(30)20-28(31-29(26)19-24)23-7-10-25(11-8-23)34-13-5-4-6-14-34/h7-12,19-20H,1,3-6,13-18H2,2H3
InChIKeySRUGCBKTSLLSSB-UHFFFAOYSA-N
XLogP6.67
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.06
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-piperidin-1-ylphenyl)-7-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline?
The IUPAC name of 4-chloro-2-(4-piperidin-1-ylphenyl)-7-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline (CID 129028981) is 4-chloro-2-(4-piperidin-1-ylphenyl)-7-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline.
What is the SMILES notation for 4-chloro-2-(4-piperidin-1-ylphenyl)-7-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline?
The canonical SMILES for 4-chloro-2-(4-piperidin-1-ylphenyl)-7-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline is C=C(C)N1CCN(C(=C)c2ccc3c(Cl)cc(-c4ccc(N5CCCCC5)cc4)nc3c2)CC1.
What is the InChIKey of 4-chloro-2-(4-piperidin-1-ylphenyl)-7-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline?
The InChIKey is SRUGCBKTSLLSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4/c1-21(2)32-15-17-33(18-16-32)22(3)24-9-12-26-27(30)20-28(31-29(26)19-24)23-7-10-25(11-8-23)34-13-5-4-6-14-34/h7-12,19-20H,1,3-6,13-18H2,2H3.
What are the key properties of 4-chloro-2-(4-piperidin-1-ylphenyl)-7-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline?
4-chloro-2-(4-piperidin-1-ylphenyl)-7-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline has a molecular weight of 473.06 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-piperidin-1-ylphenyl)-7-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline is sourced from PubChem (CID 129028981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).