1-ethyl-7-[3-[[2-[2-(7-methoxy-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione

C35H43N5O5 — CID 68673936

About 1-ethyl-7-[3-[[2-[2-(7-methoxy-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione

1-ethyl-7-[3-[[2-[2-(7-methoxy-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione (PubChem CID 68673936) has the molecular formula C35H43N5O5 and a molecular weight of 613.76 g/mol. Its IUPAC name is 1-ethyl-7-[3-[[2-[2-(7-methoxy-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione.

Molecular Properties

• Compound Name: 1-ethyl-7-[3-[[2-[2-(7-methoxy-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
• PubChem CID: 68673936
• Molecular Formula: C35H43N5O5
• Molecular Weight: 613.76 g/mol
• Exact Mass: 613.33
• IUPAC Name: 1-ethyl-7-[3-[[2-[2-(7-methoxy-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]-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(CCN4C(=O)CCc5ccc(OC)cc54)c3)ccc21
• InChI: InChI=1S/C35H43N5O5/c1-6-39-29-12-11-28(22-31(29)38(4)33(42)35(2,3)34(39)43)45-19-7-16-36-23-24-14-17-37-26(20-24)15-18-40-30-21-27(44-5)10-8-25(30)9-13-32(40)41/h8,10-12,14,17,20-22,36H,6-7,9,13,15-16,18-19,23H2,1-5H3
• InChIKey: UDGAOMFNVLDUHP-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 104.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.76
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
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-7-[3-[[2-[2-(7-methoxy-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?

The IUPAC name of 1-ethyl-7-[3-[[2-[2-(7-methoxy-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione (CID 68673936) is 1-ethyl-7-[3-[[2-[2-(7-methoxy-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]-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-(7-methoxy-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?

The canonical SMILES for 1-ethyl-7-[3-[[2-[2-(7-methoxy-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]-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(CCN4C(=O)CCc5ccc(OC)cc54)c3)ccc21.

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

The InChIKey is UDGAOMFNVLDUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O5/c1-6-39-29-12-11-28(22-31(29)38(4)33(42)35(2,3)34(39)43)45-19-7-16-36-23-24-14-17-37-26(20-24)15-18-40-30-21-27(44-5)10-8-25(30)9-13-32(40)41/h8,10-12,14,17,20-22,36H,6-7,9,13,15-16,18-19,23H2,1-5H3.

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

1-ethyl-7-[3-[[2-[2-(7-methoxy-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione has a molecular weight of 613.76 g/mol, XLogP of 4.53, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-7-[3-[[2-[2-(7-methoxy-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 68673936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).