1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(4-methyl-7-oxofuro[2,3-c]pyridin-6-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione

C33H39N5O5 — CID 68673065

About 1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(4-methyl-7-oxofuro[2,3-c]pyridin-6-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione

1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(4-methyl-7-oxofuro[2,3-c]pyridin-6-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione (PubChem CID 68673065) has the molecular formula C33H39N5O5 and a molecular weight of 585.71 g/mol. Its IUPAC name is 1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(4-methyl-7-oxofuro[2,3-c]pyridin-6-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione.

Molecular Properties

• Compound Name: 1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(4-methyl-7-oxofuro[2,3-c]pyridin-6-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione
• PubChem CID: 68673065
• Molecular Formula: C33H39N5O5
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.30
• IUPAC Name: 1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(4-methyl-7-oxofuro[2,3-c]pyridin-6-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione
• SMILES: CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCNCc3ccnc(CCn4cc(C)c5ccoc5c4=O)c3)ccc21
• InChI: InChI=1S/C33H39N5O5/c1-6-38-27-9-8-25(19-28(27)36(5)31(40)33(3,4)32(38)41)42-16-7-13-34-20-23-10-14-35-24(18-23)11-15-37-21-22(2)26-12-17-43-29(26)30(37)39/h8-10,12,14,17-19,21,34H,6-7,11,13,15-16,20H2,1-5H3
• InChIKey: AMKPFHIHHUAZOD-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 109.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[[2-[2-(4-methyl-7-oxofuro[2,3-c]pyridin-6-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione?

The IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(4-methyl-7-oxofuro[2,3-c]pyridin-6-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione (CID 68673065) is 1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(4-methyl-7-oxofuro[2,3-c]pyridin-6-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione.

What is the SMILES notation for 1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(4-methyl-7-oxofuro[2,3-c]pyridin-6-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione?

The canonical SMILES for 1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(4-methyl-7-oxofuro[2,3-c]pyridin-6-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCNCc3ccnc(CCn4cc(C)c5ccoc5c4=O)c3)ccc21.

What is the InChIKey of 1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(4-methyl-7-oxofuro[2,3-c]pyridin-6-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione?

The InChIKey is AMKPFHIHHUAZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O5/c1-6-38-27-9-8-25(19-28(27)36(5)31(40)33(3,4)32(38)41)42-16-7-13-34-20-23-10-14-35-24(18-23)11-15-37-21-22(2)26-12-17-43-29(26)30(37)39/h8-10,12,14,17-19,21,34H,6-7,11,13,15-16,20H2,1-5H3.

What are the key properties of 1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(4-methyl-7-oxofuro[2,3-c]pyridin-6-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione?

1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(4-methyl-7-oxofuro[2,3-c]pyridin-6-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione has a molecular weight of 585.71 g/mol, XLogP of 4.45, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(4-methyl-7-oxofuro[2,3-c]pyridin-6-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 68673065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).