[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol

C29H31F4N3O2 — CID 22470361

About [4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol

[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol (PubChem CID 22470361) has the molecular formula C29H31F4N3O2 and a molecular weight of 529.58 g/mol. Its IUPAC name is [4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol.

Molecular Properties

• Compound Name: [4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol
• PubChem CID: 22470361
• Molecular Formula: C29H31F4N3O2
• Molecular Weight: 529.58 g/mol
• Exact Mass: 529.24
• IUPAC Name: [4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol
• SMILES: COc1ccc2ncc(CN)c(C(F)CCC3(CO)CCN(CC#Cc4cc(F)cc(F)c4F)CC3)c2c1
• InChI: InChI=1S/C29H31F4N3O2/c1-38-22-4-5-26-23(15-22)27(20(16-34)17-35-26)24(31)6-7-29(18-37)8-11-36(12-9-29)10-2-3-19-13-21(30)14-25(32)28(19)33/h4-5,13-15,17,24,37H,6-12,16,18,34H2,1H3
• InChIKey: XROJDGYHNWFREI-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 71.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.58
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol?

The IUPAC name of [4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol (CID 22470361) is [4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol.

What is the SMILES notation for [4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol?

The canonical SMILES for [4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol is COc1ccc2ncc(CN)c(C(F)CCC3(CO)CCN(CC#Cc4cc(F)cc(F)c4F)CC3)c2c1.

What is the InChIKey of [4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol?

The InChIKey is XROJDGYHNWFREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N3O2/c1-38-22-4-5-26-23(15-22)27(20(16-34)17-35-26)24(31)6-7-29(18-37)8-11-36(12-9-29)10-2-3-19-13-21(30)14-25(32)28(19)33/h4-5,13-15,17,24,37H,6-12,16,18,34H2,1H3.

What are the key properties of [4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol?

[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol has a molecular weight of 529.58 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol is sourced from PubChem (CID 22470361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).