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

C29H35N5O3 — CID 54425846

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

1-[1-[2-(3-azabicyclo[3.2.2]nonan-1-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (PubChem CID 54425846) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is 1-[1-[2-(3-azabicyclo[3.2.2]nonan-1-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[1-[2-(3-azabicyclo[3.2.2]nonan-1-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
• PubChem CID: 54425846
• Molecular Formula: C29H35N5O3
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.27
• IUPAC Name: 1-[1-[2-(3-azabicyclo[3.2.2]nonan-1-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
• SMILES: CC1=NC(NC(=O)Nc2cccc(C)c2)C(=O)N(CC(=O)C23CCC(CC2)CNC3)c2c(C)cccc21
• InChI: InChI=1S/C29H35N5O3/c1-18-6-4-8-22(14-18)32-28(37)33-26-27(36)34(25-19(2)7-5-9-23(25)20(3)31-26)16-24(35)29-12-10-21(11-13-29)15-30-17-29/h4-9,14,21,26,30H,10-13,15-17H2,1-3H3,(H2,32,33,37)
• InChIKey: WEAAYCVPNNWRSP-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 102.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[1-[2-(3-azabicyclo[3.2.2]nonan-1-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (CID 54425846) is 1-[1-[2-(3-azabicyclo[3.2.2]nonan-1-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.

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

The canonical SMILES for 1-[1-[2-(3-azabicyclo[3.2.2]nonan-1-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is CC1=NC(NC(=O)Nc2cccc(C)c2)C(=O)N(CC(=O)C23CCC(CC2)CNC3)c2c(C)cccc21.

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

The InChIKey is WEAAYCVPNNWRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3/c1-18-6-4-8-22(14-18)32-28(37)33-26-27(36)34(25-19(2)7-5-9-23(25)20(3)31-26)16-24(35)29-12-10-21(11-13-29)15-30-17-29/h4-9,14,21,26,30H,10-13,15-17H2,1-3H3,(H2,32,33,37).

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

1-[1-[2-(3-azabicyclo[3.2.2]nonan-1-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea has a molecular weight of 501.63 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-(3-azabicyclo[3.2.2]nonan-1-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 54425846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).