1-ethyl-3,3,5-trimethyl-7-[4-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]butyl]-1,5-benzodiazepine-2,4-dione

C34H41N5O4 — CID 70657084

About 1-ethyl-3,3,5-trimethyl-7-[4-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]butyl]-1,5-benzodiazepine-2,4-dione

1-ethyl-3,3,5-trimethyl-7-[4-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]butyl]-1,5-benzodiazepine-2,4-dione (PubChem CID 70657084) has the molecular formula C34H41N5O4 and a molecular weight of 583.73 g/mol. Its IUPAC name is 1-ethyl-3,3,5-trimethyl-7-[4-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]butyl]-1,5-benzodiazepine-2,4-dione.

Molecular Properties

• Compound Name: 1-ethyl-3,3,5-trimethyl-7-[4-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]butyl]-1,5-benzodiazepine-2,4-dione
• PubChem CID: 70657084
• Molecular Formula: C34H41N5O4
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.32
• IUPAC Name: 1-ethyl-3,3,5-trimethyl-7-[4-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]butyl]-1,5-benzodiazepine-2,4-dione
• SMILES: CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CCCCN(CCn3ccc4occc4c3=O)Cc3cccnc3C)ccc21
• InChI: InChI=1S/C34H41N5O4/c1-6-39-28-13-12-25(22-29(28)36(5)32(41)34(3,4)33(39)42)10-7-8-17-37(23-26-11-9-16-35-24(26)2)19-20-38-18-14-30-27(31(38)40)15-21-43-30/h9,11-16,18,21-22H,6-8,10,17,19-20,23H2,1-5H3
• InChIKey: YFOMVIVNNNAUBN-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 91.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	5.18
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-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]butyl]-1,5-benzodiazepine-2,4-dione?

The IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[4-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]butyl]-1,5-benzodiazepine-2,4-dione (CID 70657084) is 1-ethyl-3,3,5-trimethyl-7-[4-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]butyl]-1,5-benzodiazepine-2,4-dione.

What is the SMILES notation for 1-ethyl-3,3,5-trimethyl-7-[4-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]butyl]-1,5-benzodiazepine-2,4-dione?

The canonical SMILES for 1-ethyl-3,3,5-trimethyl-7-[4-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]butyl]-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CCCCN(CCn3ccc4occc4c3=O)Cc3cccnc3C)ccc21.

What is the InChIKey of 1-ethyl-3,3,5-trimethyl-7-[4-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]butyl]-1,5-benzodiazepine-2,4-dione?

The InChIKey is YFOMVIVNNNAUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O4/c1-6-39-28-13-12-25(22-29(28)36(5)32(41)34(3,4)33(39)42)10-7-8-17-37(23-26-11-9-16-35-24(26)2)19-20-38-18-14-30-27(31(38)40)15-21-43-30/h9,11-16,18,21-22H,6-8,10,17,19-20,23H2,1-5H3.

What are the key properties of 1-ethyl-3,3,5-trimethyl-7-[4-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]butyl]-1,5-benzodiazepine-2,4-dione?

1-ethyl-3,3,5-trimethyl-7-[4-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]butyl]-1,5-benzodiazepine-2,4-dione has a molecular weight of 583.73 g/mol, XLogP of 5.18, 11 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-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]butyl]-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 70657084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).