(1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]propan-1-ol

C29H32F3N3O3 — CID 20797302

About (1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]propan-1-ol

(1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]propan-1-ol (PubChem CID 20797302) has the molecular formula C29H32F3N3O3 and a molecular weight of 527.59 g/mol. Its IUPAC name is (1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]propan-1-ol.

Molecular Properties

• Compound Name: (1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]propan-1-ol
• PubChem CID: 20797302
• Molecular Formula: C29H32F3N3O3
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.24
• IUPAC Name: (1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]propan-1-ol
• SMILES: COc1ccc2ncc(CN)c([C@H](O)CCC3(CO)CCN(CC#Cc4cc(F)c(F)c(F)c4)CC3)c2c1
• InChI: InChI=1S/C29H32F3N3O3/c1-38-21-4-5-25-22(15-21)27(20(16-33)17-34-25)26(37)6-7-29(18-36)8-11-35(12-9-29)10-2-3-19-13-23(30)28(32)24(31)14-19/h4-5,13-15,17,26,36-37H,6-12,16,18,33H2,1H3/t26-/m1/s1
• InChIKey: ZDMPFMLDOTXACC-AREMUKBSSA-N
• XLogP: 4.06
• TPSA: 91.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]propan-1-ol (CID 20797302) is (1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]propan-1-ol.

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

The canonical SMILES for (1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]propan-1-ol is COc1ccc2ncc(CN)c([C@H](O)CCC3(CO)CCN(CC#Cc4cc(F)c(F)c(F)c4)CC3)c2c1.

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

The InChIKey is ZDMPFMLDOTXACC-AREMUKBSSA-N. The full InChI is InChI=1S/C29H32F3N3O3/c1-38-21-4-5-25-22(15-21)27(20(16-33)17-34-25)26(37)6-7-29(18-36)8-11-35(12-9-29)10-2-3-19-13-23(30)28(32)24(31)14-19/h4-5,13-15,17,26,36-37H,6-12,16,18,33H2,1H3/t26-/m1/s1.

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

(1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]propan-1-ol has a molecular weight of 527.59 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]propan-1-ol is sourced from PubChem (CID 20797302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).