2-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]ethyl-trimethylazanium iodide

C28H32IN5O3 — CID 10031699

About 2-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]ethyl-trimethylazanium iodide

2-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]ethyl-trimethylazanium iodide (PubChem CID 10031699) has the molecular formula C28H32IN5O3 and a molecular weight of 613.50 g/mol. Its IUPAC name is 2-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]ethyl-trimethylazanium iodide.

Molecular Properties

• Compound Name: 2-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]ethyl-trimethylazanium iodide
• PubChem CID: 10031699
• Molecular Formula: C28H32IN5O3
• Molecular Weight: 613.50 g/mol
• Exact Mass: 613.15
• IUPAC Name: 2-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]ethyl-trimethylazanium iodide
• SMILES: COc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC[N+](C)(C)C)C2=O)c1.[I-]
• InChI: InChI=1S/C28H31N5O3.HI/c1-33(2,3)18-17-32-24-16-9-8-15-23(24)25(20-11-6-5-7-12-20)30-26(27(32)34)31-28(35)29-21-13-10-14-22(19-21)36-4;/h5-16,19,26H,17-18H2,1-4H3,(H-,29,31,35);1H
• InChIKey: GUOXGJUMKDCARA-UHFFFAOYSA-N
• XLogP: 0.74
• TPSA: 83.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.50
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]ethyl-trimethylazanium iodide?

The IUPAC name of 2-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]ethyl-trimethylazanium iodide (CID 10031699) is 2-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]ethyl-trimethylazanium iodide.

What is the SMILES notation for 2-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]ethyl-trimethylazanium iodide?

The canonical SMILES for 2-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]ethyl-trimethylazanium iodide is COc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC[N+](C)(C)C)C2=O)c1.[I-].

What is the InChIKey of 2-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]ethyl-trimethylazanium iodide?

The InChIKey is GUOXGJUMKDCARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3.HI/c1-33(2,3)18-17-32-24-16-9-8-15-23(24)25(20-11-6-5-7-12-20)30-26(27(32)34)31-28(35)29-21-13-10-14-22(19-21)36-4;/h5-16,19,26H,17-18H2,1-4H3,(H-,29,31,35);1H.

What are the key properties of 2-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]ethyl-trimethylazanium iodide?

2-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]ethyl-trimethylazanium iodide has a molecular weight of 613.50 g/mol, XLogP of 0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]ethyl-trimethylazanium iodide is sourced from PubChem (CID 10031699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).