5-(1,2-dihydroacenaphthylen-5-ylmethyl)-1,3-dimethyl-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

C31H32N4O4 — CID 163079630

About 5-(1,2-dihydroacenaphthylen-5-ylmethyl)-1,3-dimethyl-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

5-(1,2-dihydroacenaphthylen-5-ylmethyl)-1,3-dimethyl-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 163079630) has the molecular formula C31H32N4O4 and a molecular weight of 524.62 g/mol. Its IUPAC name is 5-(1,2-dihydroacenaphthylen-5-ylmethyl)-1,3-dimethyl-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: 5-(1,2-dihydroacenaphthylen-5-ylmethyl)-1,3-dimethyl-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: 163079630
• Molecular Formula: C31H32N4O4
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.24
• IUPAC Name: 5-(1,2-dihydroacenaphthylen-5-ylmethyl)-1,3-dimethyl-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: CN1C(=O)N(C)C(=O)C(Cc2ccc3c4c(cccc24)CC3)(CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)C1=O
• InChI: InChI=1S/C31H32N4O4/c1-32-28(37)31(29(38)33(2)30(32)39,14-22-12-11-21-10-9-20-5-3-6-24(22)27(20)21)18-34-15-19-13-23(17-34)25-7-4-8-26(36)35(25)16-19/h3-8,11-12,19,23H,9-10,13-18H2,1-2H3/t19-,23-/m0/s1
• InChIKey: TUJWZBDBYMMKKH-CVDCTZTESA-N
• XLogP: 2.80
• TPSA: 82.93 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(1,2-dihydroacenaphthylen-5-ylmethyl)-1,3-dimethyl-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 5-(1,2-dihydroacenaphthylen-5-ylmethyl)-1,3-dimethyl-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 163079630) is 5-(1,2-dihydroacenaphthylen-5-ylmethyl)-1,3-dimethyl-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 5-(1,2-dihydroacenaphthylen-5-ylmethyl)-1,3-dimethyl-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 5-(1,2-dihydroacenaphthylen-5-ylmethyl)-1,3-dimethyl-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 CN1C(=O)N(C)C(=O)C(Cc2ccc3c4c(cccc24)CC3)(CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)C1=O.

What is the InChIKey of 5-(1,2-dihydroacenaphthylen-5-ylmethyl)-1,3-dimethyl-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 TUJWZBDBYMMKKH-CVDCTZTESA-N. The full InChI is InChI=1S/C31H32N4O4/c1-32-28(37)31(29(38)33(2)30(32)39,14-22-12-11-21-10-9-20-5-3-6-24(22)27(20)21)18-34-15-19-13-23(17-34)25-7-4-8-26(36)35(25)16-19/h3-8,11-12,19,23H,9-10,13-18H2,1-2H3/t19-,23-/m0/s1.

What are the key properties of 5-(1,2-dihydroacenaphthylen-5-ylmethyl)-1,3-dimethyl-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?

5-(1,2-dihydroacenaphthylen-5-ylmethyl)-1,3-dimethyl-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 524.62 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,2-dihydroacenaphthylen-5-ylmethyl)-1,3-dimethyl-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 163079630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).