(5R)-1-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione

C31H32N4O6 — CID 163071289

About (5R)-1-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione

(5R)-1-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 163071289) has the molecular formula C31H32N4O6 and a molecular weight of 556.62 g/mol. Its IUPAC name is (5R)-1-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5R)-1-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione
• PubChem CID: 163071289
• Molecular Formula: C31H32N4O6
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.23
• IUPAC Name: (5R)-1-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione
• SMILES: COc1ccc(C[C@@]2(CN3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1
• InChI: InChI=1S/C31H32N4O6/c1-40-24-10-6-20(7-11-24)15-31(19-33-16-21-14-22(18-33)26-4-3-5-27(36)34(26)17-21)28(37)32-30(39)35(29(31)38)23-8-12-25(41-2)13-9-23/h3-13,21-22H,14-19H2,1-2H3,(H,32,37,39)/t21-,22-,31+/m0/s1
• InChIKey: CZHXWJUFFYDJKV-GUARRIROSA-N
• XLogP: 2.80
• TPSA: 110.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-1-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5R)-1-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione (CID 163071289) is (5R)-1-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5R)-1-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5R)-1-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione is COc1ccc(C[C@@]2(CN3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1.

What is the InChIKey of (5R)-1-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione?

The InChIKey is CZHXWJUFFYDJKV-GUARRIROSA-N. The full InChI is InChI=1S/C31H32N4O6/c1-40-24-10-6-20(7-11-24)15-31(19-33-16-21-14-22(18-33)26-4-3-5-27(36)34(26)17-21)28(37)32-30(39)35(29(31)38)23-8-12-25(41-2)13-9-23/h3-13,21-22H,14-19H2,1-2H3,(H,32,37,39)/t21-,22-,31+/m0/s1.

What are the key properties of (5R)-1-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione?

(5R)-1-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 556.62 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-1-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 163071289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).