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

C28H34N6O3 — CID 70124616

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

1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-methyl-2-pyridinyl)urea (PubChem CID 70124616) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-methyl-2-pyridinyl)urea.

Molecular Properties

• Compound Name: 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-methyl-2-pyridinyl)urea
• PubChem CID: 70124616
• Molecular Formula: C28H34N6O3
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.27
• IUPAC Name: 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-methyl-2-pyridinyl)urea
• SMILES: CC1=N[C@@H](NC(=O)Nc2cc(C)ccn2)C(=O)N(CC(=O)N2CC3CCC(CC3)C2)c2c(C)cccc21
• InChI: InChI=1S/C28H34N6O3/c1-17-11-12-29-23(13-17)31-28(37)32-26-27(36)34(25-18(2)5-4-6-22(25)19(3)30-26)16-24(35)33-14-20-7-8-21(15-33)10-9-20/h4-6,11-13,20-21,26H,7-10,14-16H2,1-3H3,(H2,29,31,32,37)/t20?,21?,26-/m0/s1
• InChIKey: GQBVZGMLXSAFTH-NSOLWDIASA-N
• XLogP: 3.65
• TPSA: 107.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-methyl-2-pyridinyl)urea (CID 70124616) is 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-methyl-2-pyridinyl)urea.

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

The canonical SMILES for 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-methyl-2-pyridinyl)urea is CC1=N[C@@H](NC(=O)Nc2cc(C)ccn2)C(=O)N(CC(=O)N2CC3CCC(CC3)C2)c2c(C)cccc21.

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

The InChIKey is GQBVZGMLXSAFTH-NSOLWDIASA-N. The full InChI is InChI=1S/C28H34N6O3/c1-17-11-12-29-23(13-17)31-28(37)32-26-27(36)34(25-18(2)5-4-6-22(25)19(3)30-26)16-24(35)33-14-20-7-8-21(15-33)10-9-20/h4-6,11-13,20-21,26H,7-10,14-16H2,1-3H3,(H2,29,31,32,37)/t20?,21?,26-/m0/s1.

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

1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-methyl-2-pyridinyl)urea has a molecular weight of 502.62 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-methyl-2-pyridinyl)urea is sourced from PubChem (CID 70124616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).