1-ethyl-7-[3-[[2-[2-(8-methoxyquinolin-2-yl)oxyethyl]-4-pyridinyl]methylamino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione

C35H41N5O5 — CID 68673747

About 1-ethyl-7-[3-[[2-[2-(8-methoxyquinolin-2-yl)oxyethyl]-4-pyridinyl]methylamino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione

1-ethyl-7-[3-[[2-[2-(8-methoxyquinolin-2-yl)oxyethyl]-4-pyridinyl]methylamino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione (PubChem CID 68673747) has the molecular formula C35H41N5O5 and a molecular weight of 611.74 g/mol. Its IUPAC name is 1-ethyl-7-[3-[[2-[2-(8-methoxyquinolin-2-yl)oxyethyl]-4-pyridinyl]methylamino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione.

Molecular Properties

• Compound Name: 1-ethyl-7-[3-[[2-[2-(8-methoxyquinolin-2-yl)oxyethyl]-4-pyridinyl]methylamino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
• PubChem CID: 68673747
• Molecular Formula: C35H41N5O5
• Molecular Weight: 611.74 g/mol
• Exact Mass: 611.31
• IUPAC Name: 1-ethyl-7-[3-[[2-[2-(8-methoxyquinolin-2-yl)oxyethyl]-4-pyridinyl]methylamino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
• SMILES: CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCNCc3ccnc(CCOc4ccc5cccc(OC)c5n4)c3)ccc21
• InChI: InChI=1S/C35H41N5O5/c1-6-40-28-13-12-27(22-29(28)39(4)33(41)35(2,3)34(40)42)44-19-8-17-36-23-24-15-18-37-26(21-24)16-20-45-31-14-11-25-9-7-10-30(43-5)32(25)38-31/h7,9-15,18,21-22,36H,6,8,16-17,19-20,23H2,1-5H3
• InChIKey: ADMBBSHUFBJLJT-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 106.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.74
LogP ≤ 5	5.17
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-7-[3-[[2-[2-(8-methoxyquinolin-2-yl)oxyethyl]-4-pyridinyl]methylamino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?

The IUPAC name of 1-ethyl-7-[3-[[2-[2-(8-methoxyquinolin-2-yl)oxyethyl]-4-pyridinyl]methylamino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione (CID 68673747) is 1-ethyl-7-[3-[[2-[2-(8-methoxyquinolin-2-yl)oxyethyl]-4-pyridinyl]methylamino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione.

What is the SMILES notation for 1-ethyl-7-[3-[[2-[2-(8-methoxyquinolin-2-yl)oxyethyl]-4-pyridinyl]methylamino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?

The canonical SMILES for 1-ethyl-7-[3-[[2-[2-(8-methoxyquinolin-2-yl)oxyethyl]-4-pyridinyl]methylamino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCNCc3ccnc(CCOc4ccc5cccc(OC)c5n4)c3)ccc21.

What is the InChIKey of 1-ethyl-7-[3-[[2-[2-(8-methoxyquinolin-2-yl)oxyethyl]-4-pyridinyl]methylamino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?

The InChIKey is ADMBBSHUFBJLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O5/c1-6-40-28-13-12-27(22-29(28)39(4)33(41)35(2,3)34(40)42)44-19-8-17-36-23-24-15-18-37-26(21-24)16-20-45-31-14-11-25-9-7-10-30(43-5)32(25)38-31/h7,9-15,18,21-22,36H,6,8,16-17,19-20,23H2,1-5H3.

What are the key properties of 1-ethyl-7-[3-[[2-[2-(8-methoxyquinolin-2-yl)oxyethyl]-4-pyridinyl]methylamino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?

1-ethyl-7-[3-[[2-[2-(8-methoxyquinolin-2-yl)oxyethyl]-4-pyridinyl]methylamino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione has a molecular weight of 611.74 g/mol, XLogP of 5.17, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-7-[3-[[2-[2-(8-methoxyquinolin-2-yl)oxyethyl]-4-pyridinyl]methylamino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 68673747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).