3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(cyanomethoxy)benzonitrile

C29H23F2N5O — CID 140837011

About 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(cyanomethoxy)benzonitrile

3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(cyanomethoxy)benzonitrile (PubChem CID 140837011) has the molecular formula C29H23F2N5O and a molecular weight of 495.53 g/mol. Its IUPAC name is 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(cyanomethoxy)benzonitrile.

Molecular Properties

• Compound Name: 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(cyanomethoxy)benzonitrile
• PubChem CID: 140837011
• Molecular Formula: C29H23F2N5O
• Molecular Weight: 495.53 g/mol
• Exact Mass: 495.19
• IUPAC Name: 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(cyanomethoxy)benzonitrile
• SMILES: N#CCOc1c(C#N)cccc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC(N)CC3)c2c1
• InChI: InChI=1S/C29H23F2N5O/c30-21-12-20(13-22(31)15-21)26-17-35-27-5-4-18(14-25(27)28(26)36-9-6-23(34)7-10-36)24-3-1-2-19(16-33)29(24)37-11-8-32/h1-5,12-15,17,23H,6-7,9-11,34H2
• InChIKey: AIBSABJXCQJHGM-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 98.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.53
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(cyanomethoxy)benzonitrile?

The IUPAC name of 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(cyanomethoxy)benzonitrile (CID 140837011) is 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(cyanomethoxy)benzonitrile.

What is the SMILES notation for 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(cyanomethoxy)benzonitrile?

The canonical SMILES for 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(cyanomethoxy)benzonitrile is N#CCOc1c(C#N)cccc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC(N)CC3)c2c1.

What is the InChIKey of 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(cyanomethoxy)benzonitrile?

The InChIKey is AIBSABJXCQJHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N5O/c30-21-12-20(13-22(31)15-21)26-17-35-27-5-4-18(14-25(27)28(26)36-9-6-23(34)7-10-36)24-3-1-2-19(16-33)29(24)37-11-8-32/h1-5,12-15,17,23H,6-7,9-11,34H2.

What are the key properties of 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(cyanomethoxy)benzonitrile?

3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(cyanomethoxy)benzonitrile has a molecular weight of 495.53 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(cyanomethoxy)benzonitrile is sourced from PubChem (CID 140837011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).