2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetic acid;4-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxybutanamide;chloro-[4-oxo-4-(phenylmethoxyamino)butyl]azanide

C48H50ClN6O9- — CID 157305258

About 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetic acid;4-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxybutanamide;chloro-[4-oxo-4-(phenylmethoxyamino)butyl]azanide

2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetic acid;4-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxybutanamide;chloro-[4-oxo-4-(phenylmethoxyamino)butyl]azanide (PubChem CID 157305258) has the molecular formula C48H50ClN6O9- and a molecular weight of 890.41 g/mol. Its IUPAC name is 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetic acid;4-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxybutanamide;chloro-[4-oxo-4-(phenylmethoxyamino)butyl]azanide.

Molecular Properties

• Compound Name: 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetic acid;4-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxybutanamide;chloro-[4-oxo-4-(phenylmethoxyamino)butyl]azanide
• PubChem CID: 157305258
• Molecular Formula: C48H50ClN6O9-
• Molecular Weight: 890.41 g/mol
• Exact Mass: 889.33
• IUPAC Name: 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetic acid;4-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxybutanamide;chloro-[4-oxo-4-(phenylmethoxyamino)butyl]azanide
• SMILES: O=C(CCCNC(=O)C(=O)c1cn2c3c(cccc13)CCC2)NOCc1ccccc1.O=C(CCC[N-]Cl)NOCc1ccccc1.O=C(O)C(=O)c1cn2c3c(cccc13)CCC2
• InChI: InChI=1S/C24H25N3O4.C13H11NO3.C11H14ClN2O2/c28-21(26-31-16-17-7-2-1-3-8-17)12-5-13-25-24(30)23(29)20-15-27-14-6-10-18-9-4-11-19(20)22(18)27;15-12(13(16)17)10-7-14-6-2-4-8-3-1-5-9(10)11(8)14;12-13-8-4-7-11(15)14-16-9-10-5-2-1-3-6-10/h1-4,7-9,11,15H,5-6,10,12-14,16H2,(H,25,30)(H,26,28);1,3,5,7H,2,4,6H2,(H,16,17);1-3,5-6H,4,7-9H2,(H,14,15)/q;;-1
• InChIKey: BCJSRYWGTTXETE-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 201.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.41
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetic acid;4-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxybutanamide;chloro-[4-oxo-4-(phenylmethoxyamino)butyl]azanide?

The IUPAC name of 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetic acid;4-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxybutanamide;chloro-[4-oxo-4-(phenylmethoxyamino)butyl]azanide (CID 157305258) is 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetic acid;4-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxybutanamide;chloro-[4-oxo-4-(phenylmethoxyamino)butyl]azanide.

What is the SMILES notation for 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetic acid;4-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxybutanamide;chloro-[4-oxo-4-(phenylmethoxyamino)butyl]azanide?

The canonical SMILES for 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetic acid;4-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxybutanamide;chloro-[4-oxo-4-(phenylmethoxyamino)butyl]azanide is O=C(CCCNC(=O)C(=O)c1cn2c3c(cccc13)CCC2)NOCc1ccccc1.O=C(CCC[N-]Cl)NOCc1ccccc1.O=C(O)C(=O)c1cn2c3c(cccc13)CCC2.

What is the InChIKey of 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetic acid;4-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxybutanamide;chloro-[4-oxo-4-(phenylmethoxyamino)butyl]azanide?

The InChIKey is BCJSRYWGTTXETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4.C13H11NO3.C11H14ClN2O2/c28-21(26-31-16-17-7-2-1-3-8-17)12-5-13-25-24(30)23(29)20-15-27-14-6-10-18-9-4-11-19(20)22(18)27;15-12(13(16)17)10-7-14-6-2-4-8-3-1-5-9(10)11(8)14;12-13-8-4-7-11(15)14-16-9-10-5-2-1-3-6-10/h1-4,7-9,11,15H,5-6,10,12-14,16H2,(H,25,30)(H,26,28);1,3,5,7H,2,4,6H2,(H,16,17);1-3,5-6H,4,7-9H2,(H,14,15)/q;;-1.

What are the key properties of 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetic acid;4-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxybutanamide;chloro-[4-oxo-4-(phenylmethoxyamino)butyl]azanide?

2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetic acid;4-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxybutanamide;chloro-[4-oxo-4-(phenylmethoxyamino)butyl]azanide has a molecular weight of 890.41 g/mol, XLogP of 7.31, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetic acid;4-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxybutanamide;chloro-[4-oxo-4-(phenylmethoxyamino)butyl]azanide is sourced from PubChem (CID 157305258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).