1-[4-[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3,4,5-tetrahydroisoindole-4-carbonyl]piperazin-1-yl]propan-1-one;osmium(1+)

C28H38N3O4Os — CID 163403241

About 1-[4-[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3,4,5-tetrahydroisoindole-4-carbonyl]piperazin-1-yl]propan-1-one;osmium(1+)

1-[4-[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3,4,5-tetrahydroisoindole-4-carbonyl]piperazin-1-yl]propan-1-one;osmium(1+) (PubChem CID 163403241) has the molecular formula C28H38N3O4Os and a molecular weight of 670.86 g/mol. Its IUPAC name is 1-[4-[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3,4,5-tetrahydroisoindole-4-carbonyl]piperazin-1-yl]propan-1-one;osmium(1+).

Molecular Properties

• Compound Name: 1-[4-[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3,4,5-tetrahydroisoindole-4-carbonyl]piperazin-1-yl]propan-1-one;osmium(1+)
• PubChem CID: 163403241
• Molecular Formula: C28H38N3O4Os
• Molecular Weight: 670.86 g/mol
• Exact Mass: 672.25
• IUPAC Name: 1-[4-[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3,4,5-tetrahydroisoindole-4-carbonyl]piperazin-1-yl]propan-1-one;osmium(1+)
• SMILES: C[CH-]C(=O)N1CCN(C(=O)C2CC=CC3=C2CN(C(C)(C)CCc2ccc(O)c(OC)c2)C3)CC1.[Os+]
• InChI: InChI=1S/C28H38N3O4.Os/c1-5-26(33)29-13-15-30(16-14-29)27(34)22-8-6-7-21-18-31(19-23(21)22)28(2,3)12-11-20-9-10-24(32)25(17-20)35-4;/h5-7,9-10,17,22,32H,8,11-16,18-19H2,1-4H3;/q-1;+1
• InChIKey: CREZLNBZMOKTBZ-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.86
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3,4,5-tetrahydroisoindole-4-carbonyl]piperazin-1-yl]propan-1-one;osmium(1+)?

The IUPAC name of 1-[4-[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3,4,5-tetrahydroisoindole-4-carbonyl]piperazin-1-yl]propan-1-one;osmium(1+) (CID 163403241) is 1-[4-[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3,4,5-tetrahydroisoindole-4-carbonyl]piperazin-1-yl]propan-1-one;osmium(1+).

What is the SMILES notation for 1-[4-[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3,4,5-tetrahydroisoindole-4-carbonyl]piperazin-1-yl]propan-1-one;osmium(1+)?

The canonical SMILES for 1-[4-[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3,4,5-tetrahydroisoindole-4-carbonyl]piperazin-1-yl]propan-1-one;osmium(1+) is C[CH-]C(=O)N1CCN(C(=O)C2CC=CC3=C2CN(C(C)(C)CCc2ccc(O)c(OC)c2)C3)CC1.[Os+].

What is the InChIKey of 1-[4-[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3,4,5-tetrahydroisoindole-4-carbonyl]piperazin-1-yl]propan-1-one;osmium(1+)?

The InChIKey is CREZLNBZMOKTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N3O4.Os/c1-5-26(33)29-13-15-30(16-14-29)27(34)22-8-6-7-21-18-31(19-23(21)22)28(2,3)12-11-20-9-10-24(32)25(17-20)35-4;/h5-7,9-10,17,22,32H,8,11-16,18-19H2,1-4H3;/q-1;+1.

What are the key properties of 1-[4-[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3,4,5-tetrahydroisoindole-4-carbonyl]piperazin-1-yl]propan-1-one;osmium(1+)?

1-[4-[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3,4,5-tetrahydroisoindole-4-carbonyl]piperazin-1-yl]propan-1-one;osmium(1+) has a molecular weight of 670.86 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3,4,5-tetrahydroisoindole-4-carbonyl]piperazin-1-yl]propan-1-one;osmium(1+) is sourced from PubChem (CID 163403241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).