5-[benzyl(methyl)amino]-6-phenylmethoxy-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalen-1-ol;oxalic acid

C30H36N2O6 — CID 21425573

About 5-[benzyl(methyl)amino]-6-phenylmethoxy-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalen-1-ol;oxalic acid

5-[benzyl(methyl)amino]-6-phenylmethoxy-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalen-1-ol;oxalic acid (PubChem CID 21425573) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is 5-[benzyl(methyl)amino]-6-phenylmethoxy-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalen-1-ol;oxalic acid.

Molecular Properties

• Compound Name: 5-[benzyl(methyl)amino]-6-phenylmethoxy-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalen-1-ol;oxalic acid
• PubChem CID: 21425573
• Molecular Formula: C30H36N2O6
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.26
• IUPAC Name: 5-[benzyl(methyl)amino]-6-phenylmethoxy-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalen-1-ol;oxalic acid
• SMILES: CC(C)NC1CCc2c(ccc(OCc3ccccc3)c2N(C)Cc2ccccc2)C1O.O=C(O)C(=O)O
• InChI: InChI=1S/C28H34N2O2.C2H2O4/c1-20(2)29-25-16-14-23-24(28(25)31)15-17-26(32-19-22-12-8-5-9-13-22)27(23)30(3)18-21-10-6-4-7-11-21;3-1(4)2(5)6/h4-13,15,17,20,25,28-29,31H,14,16,18-19H2,1-3H3;(H,3,4)(H,5,6)
• InChIKey: WYUQBOREXUBJGL-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 119.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[benzyl(methyl)amino]-6-phenylmethoxy-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalen-1-ol;oxalic acid?

The IUPAC name of 5-[benzyl(methyl)amino]-6-phenylmethoxy-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalen-1-ol;oxalic acid (CID 21425573) is 5-[benzyl(methyl)amino]-6-phenylmethoxy-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalen-1-ol;oxalic acid.

What is the SMILES notation for 5-[benzyl(methyl)amino]-6-phenylmethoxy-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalen-1-ol;oxalic acid?

The canonical SMILES for 5-[benzyl(methyl)amino]-6-phenylmethoxy-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalen-1-ol;oxalic acid is CC(C)NC1CCc2c(ccc(OCc3ccccc3)c2N(C)Cc2ccccc2)C1O.O=C(O)C(=O)O.

What is the InChIKey of 5-[benzyl(methyl)amino]-6-phenylmethoxy-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalen-1-ol;oxalic acid?

The InChIKey is WYUQBOREXUBJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O2.C2H2O4/c1-20(2)29-25-16-14-23-24(28(25)31)15-17-26(32-19-22-12-8-5-9-13-22)27(23)30(3)18-21-10-6-4-7-11-21;3-1(4)2(5)6/h4-13,15,17,20,25,28-29,31H,14,16,18-19H2,1-3H3;(H,3,4)(H,5,6).

What are the key properties of 5-[benzyl(methyl)amino]-6-phenylmethoxy-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalen-1-ol;oxalic acid?

5-[benzyl(methyl)amino]-6-phenylmethoxy-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalen-1-ol;oxalic acid has a molecular weight of 520.63 g/mol, XLogP of 4.40, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[benzyl(methyl)amino]-6-phenylmethoxy-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalen-1-ol;oxalic acid is sourced from PubChem (CID 21425573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).