1,3-dimethyl-5-[(1-methylindol-3-yl)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

C28H31N5O4 — CID 98135179

About 1,3-dimethyl-5-[(1-methylindol-3-yl)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

1,3-dimethyl-5-[(1-methylindol-3-yl)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 98135179) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(1-methylindol-3-yl)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: 1,3-dimethyl-5-[(1-methylindol-3-yl)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: 98135179
• Molecular Formula: C28H31N5O4
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.24
• IUPAC Name: 1,3-dimethyl-5-[(1-methylindol-3-yl)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: CN1C(=O)N(C)C(=O)C(Cc2cn(C)c3ccccc23)(CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)C1=O
• InChI: InChI=1S/C28H31N5O4/c1-29-15-20(21-7-4-5-8-23(21)29)12-28(25(35)30(2)27(37)31(3)26(28)36)17-32-13-18-11-19(16-32)22-9-6-10-24(34)33(22)14-18/h4-10,15,18-19H,11-14,16-17H2,1-3H3/t18-,19-/m0/s1
• InChIKey: IYOUFVAUJIPHDU-OALUTQOASA-N
• XLogP: 2.04
• TPSA: 87.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[(1-methylindol-3-yl)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 1,3-dimethyl-5-[(1-methylindol-3-yl)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 98135179) is 1,3-dimethyl-5-[(1-methylindol-3-yl)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 1,3-dimethyl-5-[(1-methylindol-3-yl)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 1,3-dimethyl-5-[(1-methylindol-3-yl)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 CN1C(=O)N(C)C(=O)C(Cc2cn(C)c3ccccc23)(CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)C1=O.

What is the InChIKey of 1,3-dimethyl-5-[(1-methylindol-3-yl)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 IYOUFVAUJIPHDU-OALUTQOASA-N. The full InChI is InChI=1S/C28H31N5O4/c1-29-15-20(21-7-4-5-8-23(21)29)12-28(25(35)30(2)27(37)31(3)26(28)36)17-32-13-18-11-19(16-32)22-9-6-10-24(34)33(22)14-18/h4-10,15,18-19H,11-14,16-17H2,1-3H3/t18-,19-/m0/s1.

What are the key properties of 1,3-dimethyl-5-[(1-methylindol-3-yl)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?

1,3-dimethyl-5-[(1-methylindol-3-yl)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 501.59 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethyl-5-[(1-methylindol-3-yl)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 98135179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).