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

C37H50N4O6 — CID 166455912

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

N-[1-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide;ethene;methane (PubChem CID 166455912) has the molecular formula C37H50N4O6 and a molecular weight of 646.83 g/mol. Its IUPAC name is N-[1-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide;ethene;methane.

Molecular Properties

• Compound Name: N-[1-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide;ethene;methane
• PubChem CID: 166455912
• Molecular Formula: C37H50N4O6
• Molecular Weight: 646.83 g/mol
• Exact Mass: 646.37
• IUPAC Name: N-[1-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide;ethene;methane
• SMILES: C.C=C.CNC(=O)C(=O)CCC(NC(=O)c1oc2ccccc2c1C)C(=O)Nc1cccn(CC2C(C)CC3CC(C)CC2C3)c1=O
• InChI: InChI=1S/C34H42N4O6.C2H4.CH4/c1-19-14-22-16-20(2)25(23(15-19)17-22)18-38-13-7-9-27(34(38)43)37-31(40)26(11-12-28(39)32(41)35-4)36-33(42)30-21(3)24-8-5-6-10-29(24)44-30;1-2;/h5-10,13,19-20,22-23,25-26H,11-12,14-18H2,1-4H3,(H,35,41)(H,36,42)(H,37,40);1-2H2;1H4
• InChIKey: BSSQQZGJPIEFNY-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 139.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.83
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[1-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide;ethene;methane (CID 166455912) is N-[1-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide;ethene;methane.

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

The canonical SMILES for N-[1-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide;ethene;methane is C.C=C.CNC(=O)C(=O)CCC(NC(=O)c1oc2ccccc2c1C)C(=O)Nc1cccn(CC2C(C)CC3CC(C)CC2C3)c1=O.

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

The InChIKey is BSSQQZGJPIEFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O6.C2H4.CH4/c1-19-14-22-16-20(2)25(23(15-19)17-22)18-38-13-7-9-27(34(38)43)37-31(40)26(11-12-28(39)32(41)35-4)36-33(42)30-21(3)24-8-5-6-10-29(24)44-30;1-2;/h5-10,13,19-20,22-23,25-26H,11-12,14-18H2,1-4H3,(H,35,41)(H,36,42)(H,37,40);1-2H2;1H4.

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

N-[1-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide;ethene;methane has a molecular weight of 646.83 g/mol, XLogP of 5.88, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide;ethene;methane is sourced from PubChem (CID 166455912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).