1-ethyl-3,3,5-trimethyl-7-[3-[[3-(2-oxoquinolin-1-yl)-1-pyridin-3-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione

C34H39N5O4 — CID 68673573

About 1-ethyl-3,3,5-trimethyl-7-[3-[[3-(2-oxoquinolin-1-yl)-1-pyridin-3-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione

1-ethyl-3,3,5-trimethyl-7-[3-[[3-(2-oxoquinolin-1-yl)-1-pyridin-3-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione (PubChem CID 68673573) has the molecular formula C34H39N5O4 and a molecular weight of 581.72 g/mol. Its IUPAC name is 1-ethyl-3,3,5-trimethyl-7-[3-[[3-(2-oxoquinolin-1-yl)-1-pyridin-3-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione.

Molecular Properties

• Compound Name: 1-ethyl-3,3,5-trimethyl-7-[3-[[3-(2-oxoquinolin-1-yl)-1-pyridin-3-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione
• PubChem CID: 68673573
• Molecular Formula: C34H39N5O4
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.30
• IUPAC Name: 1-ethyl-3,3,5-trimethyl-7-[3-[[3-(2-oxoquinolin-1-yl)-1-pyridin-3-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione
• SMILES: CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCNC(CCn3c(=O)ccc4ccccc43)c3cccnc3)ccc21
• InChI: InChI=1S/C34H39N5O4/c1-5-38-29-15-14-26(22-30(29)37(4)32(41)34(2,3)33(38)42)43-21-9-19-36-27(25-11-8-18-35-23-25)17-20-39-28-12-7-6-10-24(28)13-16-31(39)40/h6-8,10-16,18,22-23,27,36H,5,9,17,19-21H2,1-4H3
• InChIKey: YVIXERIOXIGXGT-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[3-[[3-(2-oxoquinolin-1-yl)-1-pyridin-3-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione?

The IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[3-[[3-(2-oxoquinolin-1-yl)-1-pyridin-3-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione (CID 68673573) is 1-ethyl-3,3,5-trimethyl-7-[3-[[3-(2-oxoquinolin-1-yl)-1-pyridin-3-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione.

What is the SMILES notation for 1-ethyl-3,3,5-trimethyl-7-[3-[[3-(2-oxoquinolin-1-yl)-1-pyridin-3-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione?

The canonical SMILES for 1-ethyl-3,3,5-trimethyl-7-[3-[[3-(2-oxoquinolin-1-yl)-1-pyridin-3-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCNC(CCn3c(=O)ccc4ccccc43)c3cccnc3)ccc21.

What is the InChIKey of 1-ethyl-3,3,5-trimethyl-7-[3-[[3-(2-oxoquinolin-1-yl)-1-pyridin-3-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione?

The InChIKey is YVIXERIOXIGXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O4/c1-5-38-29-15-14-26(22-30(29)37(4)32(41)34(2,3)33(38)42)43-21-9-19-36-27(25-11-8-18-35-23-25)17-20-39-28-12-7-6-10-24(28)13-16-31(39)40/h6-8,10-16,18,22-23,27,36H,5,9,17,19-21H2,1-4H3.

What are the key properties of 1-ethyl-3,3,5-trimethyl-7-[3-[[3-(2-oxoquinolin-1-yl)-1-pyridin-3-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione?

1-ethyl-3,3,5-trimethyl-7-[3-[[3-(2-oxoquinolin-1-yl)-1-pyridin-3-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione has a molecular weight of 581.72 g/mol, XLogP of 4.94, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3,3,5-trimethyl-7-[3-[[3-(2-oxoquinolin-1-yl)-1-pyridin-3-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 68673573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).