(5S,6R,7S)-1-tert-butyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-3,7-diphenyl-2,3-diazaspiro[4.4]non-1-ene-4,9-dione

C32H32N2O3 — CID 132505142

About (5S,6R,7S)-1-tert-butyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-3,7-diphenyl-2,3-diazaspiro[4.4]non-1-ene-4,9-dione

(5S,6R,7S)-1-tert-butyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-3,7-diphenyl-2,3-diazaspiro[4.4]non-1-ene-4,9-dione (PubChem CID 132505142) has the molecular formula C32H32N2O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is (5S,6R,7S)-1-tert-butyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-3,7-diphenyl-2,3-diazaspiro[4.4]non-1-ene-4,9-dione.

Molecular Properties

• Compound Name: (5S,6R,7S)-1-tert-butyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-3,7-diphenyl-2,3-diazaspiro[4.4]non-1-ene-4,9-dione
• PubChem CID: 132505142
• Molecular Formula: C32H32N2O3
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.24
• IUPAC Name: (5S,6R,7S)-1-tert-butyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-3,7-diphenyl-2,3-diazaspiro[4.4]non-1-ene-4,9-dione
• SMILES: COc1ccc(/C=C/[C@@H]2[C@@H](c3ccccc3)CC(=O)[C@]23C(=O)N(c2ccccc2)N=C3C(C)(C)C)cc1
• InChI: InChI=1S/C32H32N2O3/c1-31(2,3)29-32(30(36)34(33-29)24-13-9-6-10-14-24)27(20-17-22-15-18-25(37-4)19-16-22)26(21-28(32)35)23-11-7-5-8-12-23/h5-20,26-27H,21H2,1-4H3/b20-17+/t26-,27-,32-/m1/s1
• InChIKey: WDRHSIXXFRZKLM-KCYOWPASSA-N
• XLogP: 6.52
• TPSA: 58.97 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-1-tert-butyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-3,7-diphenyl-2,3-diazaspiro[4.4]non-1-ene-4,9-dione?

The IUPAC name of (5S,6R,7S)-1-tert-butyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-3,7-diphenyl-2,3-diazaspiro[4.4]non-1-ene-4,9-dione (CID 132505142) is (5S,6R,7S)-1-tert-butyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-3,7-diphenyl-2,3-diazaspiro[4.4]non-1-ene-4,9-dione.

What is the SMILES notation for (5S,6R,7S)-1-tert-butyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-3,7-diphenyl-2,3-diazaspiro[4.4]non-1-ene-4,9-dione?

The canonical SMILES for (5S,6R,7S)-1-tert-butyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-3,7-diphenyl-2,3-diazaspiro[4.4]non-1-ene-4,9-dione is COc1ccc(/C=C/[C@@H]2[C@@H](c3ccccc3)CC(=O)[C@]23C(=O)N(c2ccccc2)N=C3C(C)(C)C)cc1.

What is the InChIKey of (5S,6R,7S)-1-tert-butyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-3,7-diphenyl-2,3-diazaspiro[4.4]non-1-ene-4,9-dione?

The InChIKey is WDRHSIXXFRZKLM-KCYOWPASSA-N. The full InChI is InChI=1S/C32H32N2O3/c1-31(2,3)29-32(30(36)34(33-29)24-13-9-6-10-14-24)27(20-17-22-15-18-25(37-4)19-16-22)26(21-28(32)35)23-11-7-5-8-12-23/h5-20,26-27H,21H2,1-4H3/b20-17+/t26-,27-,32-/m1/s1.

What are the key properties of (5S,6R,7S)-1-tert-butyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-3,7-diphenyl-2,3-diazaspiro[4.4]non-1-ene-4,9-dione?

(5S,6R,7S)-1-tert-butyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-3,7-diphenyl-2,3-diazaspiro[4.4]non-1-ene-4,9-dione has a molecular weight of 492.62 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-1-tert-butyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-3,7-diphenyl-2,3-diazaspiro[4.4]non-1-ene-4,9-dione is sourced from PubChem (CID 132505142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).