2,3-diethyl-4-[[1-(furan-2-ylmethyl)piperidin-4-ylidene]-quinolin-8-ylmethyl]benzamide

C31H33N3O2 — CID 174392917

IUPAC2,3-diethyl-4-[[1-(furan-2-ylmethyl)piperidin-4-ylidene]-quinolin-8-ylmethyl]benzamide
SMILESCCc1c(C(N)=O)ccc(C(=C2CCN(Cc3ccco3)CC2)c2cccc3cccnc23)c1CC
InChIInChI=1S/C31H33N3O2/c1-3-24-25(4-2)27(31(32)35)13-12-26(24)29(28-11-5-8-22-9-6-16-33-30(22)28)21-14-17-34(18-15-21)20-23-10-7-19-36-23/h5-13,16,19H,3-4,14-15,17-18,20H2,1-2H3,(H2,32,35)
InChIKeyZRNNCQBSSLOUKD-UHFFFAOYSA-N
MW479.62 g/mol
LogP6.15
Rot. Bonds7

About 2,3-diethyl-4-[[1-(furan-2-ylmethyl)piperidin-4-ylidene]-quinolin-8-ylmethyl]benzamide

2,3-diethyl-4-[[1-(furan-2-ylmethyl)piperidin-4-ylidene]-quinolin-8-ylmethyl]benzamide (PubChem CID 174392917) has the molecular formula C31H33N3O2 and a molecular weight of 479.62 g/mol. Its IUPAC name is 2,3-diethyl-4-[[1-(furan-2-ylmethyl)piperidin-4-ylidene]-quinolin-8-ylmethyl]benzamide.

Molecular Properties

Compound Name2,3-diethyl-4-[[1-(furan-2-ylmethyl)piperidin-4-ylidene]-quinolin-8-ylmethyl]benzamide
PubChem CID174392917
Molecular FormulaC31H33N3O2
Molecular Weight479.62 g/mol
Exact Mass479.26
IUPAC Name2,3-diethyl-4-[[1-(furan-2-ylmethyl)piperidin-4-ylidene]-quinolin-8-ylmethyl]benzamide
SMILESCCc1c(C(N)=O)ccc(C(=C2CCN(Cc3ccco3)CC2)c2cccc3cccnc23)c1CC
InChIInChI=1S/C31H33N3O2/c1-3-24-25(4-2)27(31(32)35)13-12-26(24)29(28-11-5-8-22-9-6-16-33-30(22)28)21-14-17-34(18-15-21)20-23-10-7-19-36-23/h5-13,16,19H,3-4,14-15,17-18,20H2,1-2H3,(H2,32,35)
InChIKeyZRNNCQBSSLOUKD-UHFFFAOYSA-N
XLogP6.15
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-diethyl-4-[[1-(furan-2-ylmethyl)piperidin-4-ylidene]-quinolin-8-ylmethyl]benzamide?
The IUPAC name of 2,3-diethyl-4-[[1-(furan-2-ylmethyl)piperidin-4-ylidene]-quinolin-8-ylmethyl]benzamide (CID 174392917) is 2,3-diethyl-4-[[1-(furan-2-ylmethyl)piperidin-4-ylidene]-quinolin-8-ylmethyl]benzamide.
What is the SMILES notation for 2,3-diethyl-4-[[1-(furan-2-ylmethyl)piperidin-4-ylidene]-quinolin-8-ylmethyl]benzamide?
The canonical SMILES for 2,3-diethyl-4-[[1-(furan-2-ylmethyl)piperidin-4-ylidene]-quinolin-8-ylmethyl]benzamide is CCc1c(C(N)=O)ccc(C(=C2CCN(Cc3ccco3)CC2)c2cccc3cccnc23)c1CC.
What is the InChIKey of 2,3-diethyl-4-[[1-(furan-2-ylmethyl)piperidin-4-ylidene]-quinolin-8-ylmethyl]benzamide?
The InChIKey is ZRNNCQBSSLOUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O2/c1-3-24-25(4-2)27(31(32)35)13-12-26(24)29(28-11-5-8-22-9-6-16-33-30(22)28)21-14-17-34(18-15-21)20-23-10-7-19-36-23/h5-13,16,19H,3-4,14-15,17-18,20H2,1-2H3,(H2,32,35).
What are the key properties of 2,3-diethyl-4-[[1-(furan-2-ylmethyl)piperidin-4-ylidene]-quinolin-8-ylmethyl]benzamide?
2,3-diethyl-4-[[1-(furan-2-ylmethyl)piperidin-4-ylidene]-quinolin-8-ylmethyl]benzamide has a molecular weight of 479.62 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethyl-4-[[1-(furan-2-ylmethyl)piperidin-4-ylidene]-quinolin-8-ylmethyl]benzamide is sourced from PubChem (CID 174392917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).