5-[2-[4-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-1-yl]ethoxy]-2-methylquinoline

C29H35FN4O — CID 69352679

IUPAC5-[2-[4-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-1-yl]ethoxy]-2-methylquinoline
SMILESCc1ccc2c(OCCN3CCC(=Cc4ccc(F)c(N5CCN(C)CC5)c4)CC3)cccc2n1
InChIInChI=1S/C29H35FN4O/c1-22-6-8-25-27(31-22)4-3-5-29(25)35-19-18-33-12-10-23(11-13-33)20-24-7-9-26(30)28(21-24)34-16-14-32(2)15-17-34/h3-9,20-21H,10-19H2,1-2H3
InChIKeyYFDPFPFVSFAREI-UHFFFAOYSA-N
MW474.62 g/mol
LogP4.99
Rot. Bonds6

About 5-[2-[4-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-1-yl]ethoxy]-2-methylquinoline

5-[2-[4-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-1-yl]ethoxy]-2-methylquinoline (PubChem CID 69352679) has the molecular formula C29H35FN4O and a molecular weight of 474.62 g/mol. Its IUPAC name is 5-[2-[4-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-1-yl]ethoxy]-2-methylquinoline.

Molecular Properties

Compound Name5-[2-[4-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-1-yl]ethoxy]-2-methylquinoline
PubChem CID69352679
Molecular FormulaC29H35FN4O
Molecular Weight474.62 g/mol
Exact Mass474.28
IUPAC Name5-[2-[4-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-1-yl]ethoxy]-2-methylquinoline
SMILESCc1ccc2c(OCCN3CCC(=Cc4ccc(F)c(N5CCN(C)CC5)c4)CC3)cccc2n1
InChIInChI=1S/C29H35FN4O/c1-22-6-8-25-27(31-22)4-3-5-29(25)35-19-18-33-12-10-23(11-13-33)20-24-7-9-26(30)28(21-24)34-16-14-32(2)15-17-34/h3-9,20-21H,10-19H2,1-2H3
InChIKeyYFDPFPFVSFAREI-UHFFFAOYSA-N
XLogP4.99
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.62
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-1-yl]ethoxy]-2-methylquinoline?
The IUPAC name of 5-[2-[4-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-1-yl]ethoxy]-2-methylquinoline (CID 69352679) is 5-[2-[4-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-1-yl]ethoxy]-2-methylquinoline.
What is the SMILES notation for 5-[2-[4-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-1-yl]ethoxy]-2-methylquinoline?
The canonical SMILES for 5-[2-[4-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-1-yl]ethoxy]-2-methylquinoline is Cc1ccc2c(OCCN3CCC(=Cc4ccc(F)c(N5CCN(C)CC5)c4)CC3)cccc2n1.
What is the InChIKey of 5-[2-[4-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-1-yl]ethoxy]-2-methylquinoline?
The InChIKey is YFDPFPFVSFAREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O/c1-22-6-8-25-27(31-22)4-3-5-29(25)35-19-18-33-12-10-23(11-13-33)20-24-7-9-26(30)28(21-24)34-16-14-32(2)15-17-34/h3-9,20-21H,10-19H2,1-2H3.
What are the key properties of 5-[2-[4-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-1-yl]ethoxy]-2-methylquinoline?
5-[2-[4-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-1-yl]ethoxy]-2-methylquinoline has a molecular weight of 474.62 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-1-yl]ethoxy]-2-methylquinoline is sourced from PubChem (CID 69352679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).