7-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile

C34H33N5O — CID 23438373

About 7-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile

7-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile (PubChem CID 23438373) has the molecular formula C34H33N5O and a molecular weight of 527.67 g/mol. Its IUPAC name is 7-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 7-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile
• PubChem CID: 23438373
• Molecular Formula: C34H33N5O
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.27
• IUPAC Name: 7-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile
• SMILES: CCN1CCN(Cc2cccc(-c3ccc4c(Nc5ccc(Cc6ccoc6)cc5)c(C#N)cnc4c3)c2)CC1
• InChI: InChI=1S/C34H33N5O/c1-2-38-13-15-39(16-14-38)23-26-4-3-5-28(19-26)29-8-11-32-33(20-29)36-22-30(21-35)34(32)37-31-9-6-25(7-10-31)18-27-12-17-40-24-27/h3-12,17,19-20,22,24H,2,13-16,18,23H2,1H3,(H,36,37)
• InChIKey: CLVXRQONZZWROV-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 68.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile?

The IUPAC name of 7-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile (CID 23438373) is 7-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile.

What is the SMILES notation for 7-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile?

The canonical SMILES for 7-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile is CCN1CCN(Cc2cccc(-c3ccc4c(Nc5ccc(Cc6ccoc6)cc5)c(C#N)cnc4c3)c2)CC1.

What is the InChIKey of 7-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile?

The InChIKey is CLVXRQONZZWROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O/c1-2-38-13-15-39(16-14-38)23-26-4-3-5-28(19-26)29-8-11-32-33(20-29)36-22-30(21-35)34(32)37-31-9-6-25(7-10-31)18-27-12-17-40-24-27/h3-12,17,19-20,22,24H,2,13-16,18,23H2,1H3,(H,36,37).

What are the key properties of 7-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile?

7-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile has a molecular weight of 527.67 g/mol, XLogP of 6.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile is sourced from PubChem (CID 23438373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).