N-[[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl]-3,4-dimethoxy-N-(oxolan-2-ylmethyl)benzamide

C29H34FN3O5 — CID 45175981

About N-[[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl]-3,4-dimethoxy-N-(oxolan-2-ylmethyl)benzamide

N-[[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl]-3,4-dimethoxy-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 45175981) has the molecular formula C29H34FN3O5 and a molecular weight of 523.61 g/mol. Its IUPAC name is N-[[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl]-3,4-dimethoxy-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-[[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl]-3,4-dimethoxy-N-(oxolan-2-ylmethyl)benzamide
• PubChem CID: 45175981
• Molecular Formula: C29H34FN3O5
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.25
• IUPAC Name: N-[[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl]-3,4-dimethoxy-N-(oxolan-2-ylmethyl)benzamide
• SMILES: COc1ccc(C(=O)N(Cc2cc3ccc(F)cc3nc2N2CCC(O)CC2)CC2CCCO2)cc1OC
• InChI: InChI=1S/C29H34FN3O5/c1-36-26-8-6-20(15-27(26)37-2)29(35)33(18-24-4-3-13-38-24)17-21-14-19-5-7-22(30)16-25(19)31-28(21)32-11-9-23(34)10-12-32/h5-8,14-16,23-24,34H,3-4,9-13,17-18H2,1-2H3
• InChIKey: GAVWSPPSPYHGIS-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 84.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl]-3,4-dimethoxy-N-(oxolan-2-ylmethyl)benzamide?

The IUPAC name of N-[[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl]-3,4-dimethoxy-N-(oxolan-2-ylmethyl)benzamide (CID 45175981) is N-[[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl]-3,4-dimethoxy-N-(oxolan-2-ylmethyl)benzamide.

What is the SMILES notation for N-[[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl]-3,4-dimethoxy-N-(oxolan-2-ylmethyl)benzamide?

The canonical SMILES for N-[[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl]-3,4-dimethoxy-N-(oxolan-2-ylmethyl)benzamide is COc1ccc(C(=O)N(Cc2cc3ccc(F)cc3nc2N2CCC(O)CC2)CC2CCCO2)cc1OC.

What is the InChIKey of N-[[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl]-3,4-dimethoxy-N-(oxolan-2-ylmethyl)benzamide?

The InChIKey is GAVWSPPSPYHGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O5/c1-36-26-8-6-20(15-27(26)37-2)29(35)33(18-24-4-3-13-38-24)17-21-14-19-5-7-22(30)16-25(19)31-28(21)32-11-9-23(34)10-12-32/h5-8,14-16,23-24,34H,3-4,9-13,17-18H2,1-2H3.

What are the key properties of N-[[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl]-3,4-dimethoxy-N-(oxolan-2-ylmethyl)benzamide?

N-[[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl]-3,4-dimethoxy-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 523.61 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl]-3,4-dimethoxy-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 45175981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).