5,5-bis[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C28H30N4O5 — CID 2101977

About 5,5-bis[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5,5-bis[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 2101977) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is 5,5-bis[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5,5-bis[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
• PubChem CID: 2101977
• Molecular Formula: C28H30N4O5
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.22
• IUPAC Name: 5,5-bis[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
• SMILES: CN1C(=O)N(C)C(=O)C(CC(=O)N2CCCc3ccccc32)(CC(=O)N2CCCc3ccccc32)C1=O
• InChI: InChI=1S/C28H30N4O5/c1-29-25(35)28(26(36)30(2)27(29)37,17-23(33)31-15-7-11-19-9-3-5-13-21(19)31)18-24(34)32-16-8-12-20-10-4-6-14-22(20)32/h3-6,9-10,13-14H,7-8,11-12,15-18H2,1-2H3
• InChIKey: QSZWMBUXYFEOLK-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 98.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,5-bis[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5,5-bis[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 2101977) is 5,5-bis[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 5,5-bis[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 5,5-bis[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CN1C(=O)N(C)C(=O)C(CC(=O)N2CCCc3ccccc32)(CC(=O)N2CCCc3ccccc32)C1=O.

What is the InChIKey of 5,5-bis[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?

The InChIKey is QSZWMBUXYFEOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-29-25(35)28(26(36)30(2)27(29)37,17-23(33)31-15-7-11-19-9-3-5-13-21(19)31)18-24(34)32-16-8-12-20-10-4-6-14-22(20)32/h3-6,9-10,13-14H,7-8,11-12,15-18H2,1-2H3.

What are the key properties of 5,5-bis[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?

5,5-bis[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 502.57 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-bis[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2101977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).