[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]methyl acetate

C31H37N5O5 — CID 10721587

About [1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]methyl acetate

[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]methyl acetate (PubChem CID 10721587) has the molecular formula C31H37N5O5 and a molecular weight of 559.67 g/mol. Its IUPAC name is [1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]methyl acetate.

Molecular Properties

• Compound Name: [1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]methyl acetate
• PubChem CID: 10721587
• Molecular Formula: C31H37N5O5
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.28
• IUPAC Name: [1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]methyl acetate
• SMILES: CC(=O)OCC1=NC(NC(=O)Nc2cccc(C)c2)C(=O)N(CC(=O)N2CC3CCC(CC3)C2)c2c(C)cccc21
• InChI: InChI=1S/C31H37N5O5/c1-19-6-4-8-24(14-19)32-31(40)34-29-30(39)36(17-27(38)35-15-22-10-11-23(16-35)13-12-22)28-20(2)7-5-9-25(28)26(33-29)18-41-21(3)37/h4-9,14,22-23,29H,10-13,15-18H2,1-3H3,(H2,32,34,40)
• InChIKey: OULFIDOWKBWOSR-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 120.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]methyl acetate?

The IUPAC name of [1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]methyl acetate (CID 10721587) is [1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]methyl acetate.

What is the SMILES notation for [1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]methyl acetate?

The canonical SMILES for [1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]methyl acetate is CC(=O)OCC1=NC(NC(=O)Nc2cccc(C)c2)C(=O)N(CC(=O)N2CC3CCC(CC3)C2)c2c(C)cccc21.

What is the InChIKey of [1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]methyl acetate?

The InChIKey is OULFIDOWKBWOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O5/c1-19-6-4-8-24(14-19)32-31(40)34-29-30(39)36(17-27(38)35-15-22-10-11-23(16-35)13-12-22)28-20(2)7-5-9-25(28)26(33-29)18-41-21(3)37/h4-9,14,22-23,29H,10-13,15-18H2,1-3H3,(H2,32,34,40).

What are the key properties of [1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]methyl acetate?

[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]methyl acetate has a molecular weight of 559.67 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]methyl acetate is sourced from PubChem (CID 10721587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).