1-ethyl-3,3,5-trimethyl-7-[4-[2-(1-oxoisoquinolin-2-yl)ethyl-(pyridin-4-ylmethyl)amino]butoxy]-1,5-benzodiazepine-2,4-dione

C35H41N5O4 — CID 68675269

About 1-ethyl-3,3,5-trimethyl-7-[4-[2-(1-oxoisoquinolin-2-yl)ethyl-(pyridin-4-ylmethyl)amino]butoxy]-1,5-benzodiazepine-2,4-dione

1-ethyl-3,3,5-trimethyl-7-[4-[2-(1-oxoisoquinolin-2-yl)ethyl-(pyridin-4-ylmethyl)amino]butoxy]-1,5-benzodiazepine-2,4-dione (PubChem CID 68675269) has the molecular formula C35H41N5O4 and a molecular weight of 595.74 g/mol. Its IUPAC name is 1-ethyl-3,3,5-trimethyl-7-[4-[2-(1-oxoisoquinolin-2-yl)ethyl-(pyridin-4-ylmethyl)amino]butoxy]-1,5-benzodiazepine-2,4-dione.

Molecular Properties

• Compound Name: 1-ethyl-3,3,5-trimethyl-7-[4-[2-(1-oxoisoquinolin-2-yl)ethyl-(pyridin-4-ylmethyl)amino]butoxy]-1,5-benzodiazepine-2,4-dione
• PubChem CID: 68675269
• Molecular Formula: C35H41N5O4
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.32
• IUPAC Name: 1-ethyl-3,3,5-trimethyl-7-[4-[2-(1-oxoisoquinolin-2-yl)ethyl-(pyridin-4-ylmethyl)amino]butoxy]-1,5-benzodiazepine-2,4-dione
• SMILES: CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCCN(CCn3ccc4ccccc4c3=O)Cc3ccncc3)ccc21
• InChI: InChI=1S/C35H41N5O4/c1-5-40-30-13-12-28(24-31(30)37(4)33(42)35(2,3)34(40)43)44-23-9-8-19-38(25-26-14-17-36-18-15-26)21-22-39-20-16-27-10-6-7-11-29(27)32(39)41/h6-7,10-18,20,24H,5,8-9,19,21-23,25H2,1-4H3
• InChIKey: ZSSZUEMSSOTCNI-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 87.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
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-[4-[2-(1-oxoisoquinolin-2-yl)ethyl-(pyridin-4-ylmethyl)amino]butoxy]-1,5-benzodiazepine-2,4-dione?

The IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[4-[2-(1-oxoisoquinolin-2-yl)ethyl-(pyridin-4-ylmethyl)amino]butoxy]-1,5-benzodiazepine-2,4-dione (CID 68675269) is 1-ethyl-3,3,5-trimethyl-7-[4-[2-(1-oxoisoquinolin-2-yl)ethyl-(pyridin-4-ylmethyl)amino]butoxy]-1,5-benzodiazepine-2,4-dione.

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

The canonical SMILES for 1-ethyl-3,3,5-trimethyl-7-[4-[2-(1-oxoisoquinolin-2-yl)ethyl-(pyridin-4-ylmethyl)amino]butoxy]-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCCN(CCn3ccc4ccccc4c3=O)Cc3ccncc3)ccc21.

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

The InChIKey is ZSSZUEMSSOTCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O4/c1-5-40-30-13-12-28(24-31(30)37(4)33(42)35(2,3)34(40)43)44-23-9-8-19-38(25-26-14-17-36-18-15-26)21-22-39-20-16-27-10-6-7-11-29(27)32(39)41/h6-7,10-18,20,24H,5,8-9,19,21-23,25H2,1-4H3.

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

1-ethyl-3,3,5-trimethyl-7-[4-[2-(1-oxoisoquinolin-2-yl)ethyl-(pyridin-4-ylmethyl)amino]butoxy]-1,5-benzodiazepine-2,4-dione has a molecular weight of 595.74 g/mol, XLogP of 5.11, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3,3,5-trimethyl-7-[4-[2-(1-oxoisoquinolin-2-yl)ethyl-(pyridin-4-ylmethyl)amino]butoxy]-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 68675269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).