N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-oxohexanediamide

C32H38N6O7 — CID 167286241

About N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-oxohexanediamide

N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-oxohexanediamide (PubChem CID 167286241) has the molecular formula C32H38N6O7 and a molecular weight of 618.69 g/mol. Its IUPAC name is N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-oxohexanediamide.

Molecular Properties

• Compound Name: N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-oxohexanediamide
• PubChem CID: 167286241
• Molecular Formula: C32H38N6O7
• Molecular Weight: 618.69 g/mol
• Exact Mass: 618.28
• IUPAC Name: N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-oxohexanediamide
• SMILES: Cc1c(C(=O)NC(CCC(=O)C(N)=O)C(=O)Nc2cccn(CC(=O)NC3C4CCCC(C4)CN3C)c2=O)oc2ccccc12
• InChI: InChI=1S/C32H38N6O7/c1-18-21-9-3-4-11-25(21)45-27(18)31(43)34-22(12-13-24(39)28(33)41)30(42)35-23-10-6-14-38(32(23)44)17-26(40)36-29-20-8-5-7-19(15-20)16-37(29)2/h3-4,6,9-11,14,19-20,22,29H,5,7-8,12-13,15-17H2,1-2H3,(H2,33,41)(H,34,43)(H,35,42)(H,36,40)
• InChIKey: NAZSUXSJRSUIOB-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 185.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.69
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-oxohexanediamide?

The IUPAC name of N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-oxohexanediamide (CID 167286241) is N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-oxohexanediamide.

What is the SMILES notation for N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-oxohexanediamide?

The canonical SMILES for N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-oxohexanediamide is Cc1c(C(=O)NC(CCC(=O)C(N)=O)C(=O)Nc2cccn(CC(=O)NC3C4CCCC(C4)CN3C)c2=O)oc2ccccc12.

What is the InChIKey of N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-oxohexanediamide?

The InChIKey is NAZSUXSJRSUIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O7/c1-18-21-9-3-4-11-25(21)45-27(18)31(43)34-22(12-13-24(39)28(33)41)30(42)35-23-10-6-14-38(32(23)44)17-26(40)36-29-20-8-5-7-19(15-20)16-37(29)2/h3-4,6,9-11,14,19-20,22,29H,5,7-8,12-13,15-17H2,1-2H3,(H2,33,41)(H,34,43)(H,35,42)(H,36,40).

What are the key properties of N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-oxohexanediamide?

N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-oxohexanediamide has a molecular weight of 618.69 g/mol, XLogP of 1.67, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-oxohexanediamide is sourced from PubChem (CID 167286241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).