[1-[(2R,3R)-8-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-(5-bromothiophen-2-yl)methanone;dihydrochloride

C20H25BrCl2N2O2S — CID 46197448

About [1-[(2R,3R)-8-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-(5-bromothiophen-2-yl)methanone;dihydrochloride

[1-[(2R,3R)-8-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-(5-bromothiophen-2-yl)methanone;dihydrochloride (PubChem CID 46197448) has the molecular formula C20H25BrCl2N2O2S and a molecular weight of 508.31 g/mol. Its IUPAC name is [1-[(2R,3R)-8-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-(5-bromothiophen-2-yl)methanone;dihydrochloride.

Molecular Properties

• Compound Name: [1-[(2R,3R)-8-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-(5-bromothiophen-2-yl)methanone;dihydrochloride
• PubChem CID: 46197448
• Molecular Formula: C20H25BrCl2N2O2S
• Molecular Weight: 508.31 g/mol
• Exact Mass: 506.02
• IUPAC Name: [1-[(2R,3R)-8-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-(5-bromothiophen-2-yl)methanone;dihydrochloride
• SMILES: Cl.Cl.Nc1cccc2c1C[C@@H](N1CCC(C(=O)c3ccc(Br)s3)CC1)[C@H](O)C2
• InChI: InChI=1S/C20H23BrN2O2S.2ClH/c21-19-5-4-18(26-19)20(25)12-6-8-23(9-7-12)16-11-14-13(10-17(16)24)2-1-3-15(14)22;;/h1-5,12,16-17,24H,6-11,22H2;2*1H/t16-,17-;;/m1../s1
• InChIKey: IVLZHRTXVGBBEL-QAPNYFPESA-N
• XLogP: 4.36
• TPSA: 66.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.31
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(2R,3R)-8-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-(5-bromothiophen-2-yl)methanone;dihydrochloride?

The IUPAC name of [1-[(2R,3R)-8-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-(5-bromothiophen-2-yl)methanone;dihydrochloride (CID 46197448) is [1-[(2R,3R)-8-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-(5-bromothiophen-2-yl)methanone;dihydrochloride.

What is the SMILES notation for [1-[(2R,3R)-8-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-(5-bromothiophen-2-yl)methanone;dihydrochloride?

The canonical SMILES for [1-[(2R,3R)-8-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-(5-bromothiophen-2-yl)methanone;dihydrochloride is Cl.Cl.Nc1cccc2c1C[C@@H](N1CCC(C(=O)c3ccc(Br)s3)CC1)[C@H](O)C2.

What is the InChIKey of [1-[(2R,3R)-8-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-(5-bromothiophen-2-yl)methanone;dihydrochloride?

The InChIKey is IVLZHRTXVGBBEL-QAPNYFPESA-N. The full InChI is InChI=1S/C20H23BrN2O2S.2ClH/c21-19-5-4-18(26-19)20(25)12-6-8-23(9-7-12)16-11-14-13(10-17(16)24)2-1-3-15(14)22;;/h1-5,12,16-17,24H,6-11,22H2;2*1H/t16-,17-;;/m1../s1.

What are the key properties of [1-[(2R,3R)-8-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-(5-bromothiophen-2-yl)methanone;dihydrochloride?

[1-[(2R,3R)-8-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-(5-bromothiophen-2-yl)methanone;dihydrochloride has a molecular weight of 508.31 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2R,3R)-8-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-(5-bromothiophen-2-yl)methanone;dihydrochloride is sourced from PubChem (CID 46197448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).