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

C33H41Cl2N5O5 — CID 68673505

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

1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(3-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride (PubChem CID 68673505) has the molecular formula C33H41Cl2N5O5 and a molecular weight of 658.63 g/mol. Its IUPAC name is 1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(3-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride.

Molecular Properties

• Compound Name: 1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(3-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride
• PubChem CID: 68673505
• Molecular Formula: C33H41Cl2N5O5
• Molecular Weight: 658.63 g/mol
• Exact Mass: 657.25
• IUPAC Name: 1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(3-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride
• SMILES: CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCNCc3ccnc(CCn4ccc5occ(C)c5c4=O)c3)ccc21.Cl.Cl
• InChI: InChI=1S/C33H39N5O5.2ClH/c1-6-38-26-9-8-25(19-27(26)36(5)31(40)33(3,4)32(38)41)42-17-7-13-34-20-23-10-14-35-24(18-23)11-15-37-16-12-28-29(30(37)39)22(2)21-43-28;;/h8-10,12,14,16,18-19,21,34H,6-7,11,13,15,17,20H2,1-5H3;2*1H
• InChIKey: WESQRDXPQMILAK-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 109.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.63
LogP ≤ 5	5.30
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-(3-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride?

The IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(3-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride (CID 68673505) is 1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(3-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride.

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

The canonical SMILES for 1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(3-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCNCc3ccnc(CCn4ccc5occ(C)c5c4=O)c3)ccc21.Cl.Cl.

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

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

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

1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(3-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride has a molecular weight of 658.63 g/mol, XLogP of 5.30, 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-(3-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride is sourced from PubChem (CID 68673505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).