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

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

1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]propan-1-ol (PubChem CID 22468675) has the molecular formula C28H34F3N3O3S and a molecular weight of 549.66 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]propan-1-ol.

Molecular Properties

Compound Name	1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]propan-1-ol
PubChem CID	22468675
Molecular Formula	C28H34F3N3O3S
Molecular Weight	549.66 g/mol
Exact Mass	549.23
IUPAC Name	1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]propan-1-ol
SMILES	COc1ccc2ncc(CN)c(C(O)CCC3(CO)CCN(CCSc4cc(F)c(F)c(F)c4)CC3)c2c1
InChI	InChI=1S/C28H34F3N3O3S/c1-37-19-2-3-24-21(12-19)26(18(15-32)16-33-24)25(36)4-5-28(17-35)6-8-34(9-7-28)10-11-38-20-13-22(29)27(31)23(30)14-20/h2-3,12-14,16,25,35-36H,4-11,15,17,32H2,1H3
InChIKey	LMAMTBHETWUXTL-UHFFFAOYSA-N
XLogP	4.80
TPSA	91.84 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.66
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]propan-1-ol (CID 22468675) is 1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]propan-1-ol.

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

The canonical SMILES for 1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]propan-1-ol is COc1ccc2ncc(CN)c(C(O)CCC3(CO)CCN(CCSc4cc(F)c(F)c(F)c4)CC3)c2c1.

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

The InChIKey is LMAMTBHETWUXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N3O3S/c1-37-19-2-3-24-21(12-19)26(18(15-32)16-33-24)25(36)4-5-28(17-35)6-8-34(9-7-28)10-11-38-20-13-22(29)27(31)23(30)14-20/h2-3,12-14,16,25,35-36H,4-11,15,17,32H2,1H3.

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

1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]propan-1-ol has a molecular weight of 549.66 g/mol, XLogP of 4.80, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]propan-1-ol is sourced from PubChem (CID 22468675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).