N-[2-[[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-4-pyridinyl]methylamino]ethyl]-2-methoxy-N-methylbenzamide

C34H43N5O5 — CID 68675078

About N-[2-[[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-4-pyridinyl]methylamino]ethyl]-2-methoxy-N-methylbenzamide

N-[2-[[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-4-pyridinyl]methylamino]ethyl]-2-methoxy-N-methylbenzamide (PubChem CID 68675078) has the molecular formula C34H43N5O5 and a molecular weight of 601.75 g/mol. Its IUPAC name is N-[2-[[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-4-pyridinyl]methylamino]ethyl]-2-methoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-[[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-4-pyridinyl]methylamino]ethyl]-2-methoxy-N-methylbenzamide
• PubChem CID: 68675078
• Molecular Formula: C34H43N5O5
• Molecular Weight: 601.75 g/mol
• Exact Mass: 601.33
• IUPAC Name: N-[2-[[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-4-pyridinyl]methylamino]ethyl]-2-methoxy-N-methylbenzamide
• SMILES: CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCc3cc(CNCCN(C)C(=O)c4ccccc4OC)ccn3)ccc21
• InChI: InChI=1S/C34H43N5O5/c1-7-39-28-15-14-26(22-29(28)38(5)32(41)34(2,3)33(39)42)44-20-10-11-25-21-24(16-17-36-25)23-35-18-19-37(4)31(40)27-12-8-9-13-30(27)43-6/h8-9,12-17,21-22,35H,7,10-11,18-20,23H2,1-6H3
• InChIKey: UQXSGCYHMNLNQA-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 104.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.75
LogP ≤ 5	4.32
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 N-[2-[[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-4-pyridinyl]methylamino]ethyl]-2-methoxy-N-methylbenzamide?

The IUPAC name of N-[2-[[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-4-pyridinyl]methylamino]ethyl]-2-methoxy-N-methylbenzamide (CID 68675078) is N-[2-[[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-4-pyridinyl]methylamino]ethyl]-2-methoxy-N-methylbenzamide.

What is the SMILES notation for N-[2-[[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-4-pyridinyl]methylamino]ethyl]-2-methoxy-N-methylbenzamide?

The canonical SMILES for N-[2-[[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-4-pyridinyl]methylamino]ethyl]-2-methoxy-N-methylbenzamide is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCc3cc(CNCCN(C)C(=O)c4ccccc4OC)ccn3)ccc21.

What is the InChIKey of N-[2-[[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-4-pyridinyl]methylamino]ethyl]-2-methoxy-N-methylbenzamide?

The InChIKey is UQXSGCYHMNLNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N5O5/c1-7-39-28-15-14-26(22-29(28)38(5)32(41)34(2,3)33(39)42)44-20-10-11-25-21-24(16-17-36-25)23-35-18-19-37(4)31(40)27-12-8-9-13-30(27)43-6/h8-9,12-17,21-22,35H,7,10-11,18-20,23H2,1-6H3.

What are the key properties of N-[2-[[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-4-pyridinyl]methylamino]ethyl]-2-methoxy-N-methylbenzamide?

N-[2-[[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-4-pyridinyl]methylamino]ethyl]-2-methoxy-N-methylbenzamide has a molecular weight of 601.75 g/mol, XLogP of 4.32, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-4-pyridinyl]methylamino]ethyl]-2-methoxy-N-methylbenzamide is sourced from PubChem (CID 68675078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).