N-[1-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide

C36H45N5O7 — CID 166455782

About N-[1-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide

N-[1-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide (PubChem CID 166455782) has the molecular formula C36H45N5O7 and a molecular weight of 659.78 g/mol. Its IUPAC name is N-[1-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide.

Molecular Properties

• Compound Name: N-[1-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide
• PubChem CID: 166455782
• Molecular Formula: C36H45N5O7
• Molecular Weight: 659.78 g/mol
• Exact Mass: 659.33
• IUPAC Name: N-[1-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide
• SMILES: CNC(=O)C(=O)CCC(NC(=O)c1oc2ccccc2c1C)C(=O)Nc1cccn(CC(=O)NCC2(C)CC3CC(C)CC(C3)C2)c1=O
• InChI: InChI=1S/C36H45N5O7/c1-21-14-23-16-24(15-21)18-36(3,17-23)20-38-30(43)19-41-13-7-9-27(35(41)47)40-32(44)26(11-12-28(42)33(45)37-4)39-34(46)31-22(2)25-8-5-6-10-29(25)48-31/h5-10,13,21,23-24,26H,11-12,14-20H2,1-4H3,(H,37,45)(H,38,43)(H,39,46)(H,40,44)
• InChIKey: WKILXFKLYKVXPO-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 168.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.78
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide?

The IUPAC name of N-[1-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide (CID 166455782) is N-[1-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide.

What is the SMILES notation for N-[1-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide?

The canonical SMILES for N-[1-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide is CNC(=O)C(=O)CCC(NC(=O)c1oc2ccccc2c1C)C(=O)Nc1cccn(CC(=O)NCC2(C)CC3CC(C)CC(C3)C2)c1=O.

What is the InChIKey of N-[1-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide?

The InChIKey is WKILXFKLYKVXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N5O7/c1-21-14-23-16-24(15-21)18-36(3,17-23)20-38-30(43)19-41-13-7-9-27(35(41)47)40-32(44)26(11-12-28(42)33(45)37-4)39-34(46)31-22(2)25-8-5-6-10-29(25)48-31/h5-10,13,21,23-24,26H,11-12,14-20H2,1-4H3,(H,37,45)(H,38,43)(H,39,46)(H,40,44).

What are the key properties of N-[1-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide?

N-[1-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide has a molecular weight of 659.78 g/mol, XLogP of 3.70, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide is sourced from PubChem (CID 166455782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).