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

C52H58ClN6O9- — CID 157164076

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

2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetic acid;6-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxyhexanamide;chloro-[6-oxo-6-(phenylmethoxyamino)hexyl]azanide (PubChem CID 157164076) has the molecular formula C52H58ClN6O9- and a molecular weight of 946.52 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;6-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxyhexanamide;chloro-[6-oxo-6-(phenylmethoxyamino)hexyl]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;6-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxyhexanamide;chloro-[6-oxo-6-(phenylmethoxyamino)hexyl]azanide
• PubChem CID: 157164076
• Molecular Formula: C52H58ClN6O9-
• Molecular Weight: 946.52 g/mol
• Exact Mass: 945.40
• IUPAC Name: 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetic acid;6-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxyhexanamide;chloro-[6-oxo-6-(phenylmethoxyamino)hexyl]azanide
• SMILES: O=C(CCCCCNC(=O)C(=O)c1cn2c3c(cccc13)CCC2)NOCc1ccccc1.O=C(CCCCC[N-]Cl)NOCc1ccccc1.O=C(O)C(=O)c1cn2c3c(cccc13)CCC2
• InChI: InChI=1S/C26H29N3O4.C13H18ClN2O2.C13H11NO3/c30-23(28-33-18-19-9-3-1-4-10-19)14-5-2-6-15-27-26(32)25(31)22-17-29-16-8-12-20-11-7-13-21(22)24(20)29;14-15-10-6-2-5-9-13(17)16-18-11-12-7-3-1-4-8-12;15-12(13(16)17)10-7-14-6-2-4-8-3-1-5-9(10)11(8)14/h1,3-4,7,9-11,13,17H,2,5-6,8,12,14-16,18H2,(H,27,32)(H,28,30);1,3-4,7-8H,2,5-6,9-11H2,(H,16,17);1,3,5,7H,2,4,6H2,(H,16,17)/q;-1
• InChIKey: AMSADLDJZDQNOX-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 201.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.52
LogP ≤ 5	8.87
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;6-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxyhexanamide;chloro-[6-oxo-6-(phenylmethoxyamino)hexyl]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;6-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxyhexanamide;chloro-[6-oxo-6-(phenylmethoxyamino)hexyl]azanide (CID 157164076) is 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetic acid;6-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxyhexanamide;chloro-[6-oxo-6-(phenylmethoxyamino)hexyl]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;6-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxyhexanamide;chloro-[6-oxo-6-(phenylmethoxyamino)hexyl]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;6-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxyhexanamide;chloro-[6-oxo-6-(phenylmethoxyamino)hexyl]azanide is O=C(CCCCCNC(=O)C(=O)c1cn2c3c(cccc13)CCC2)NOCc1ccccc1.O=C(CCCCC[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;6-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxyhexanamide;chloro-[6-oxo-6-(phenylmethoxyamino)hexyl]azanide?

The InChIKey is AMSADLDJZDQNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4.C13H18ClN2O2.C13H11NO3/c30-23(28-33-18-19-9-3-1-4-10-19)14-5-2-6-15-27-26(32)25(31)22-17-29-16-8-12-20-11-7-13-21(22)24(20)29;14-15-10-6-2-5-9-13(17)16-18-11-12-7-3-1-4-8-12;15-12(13(16)17)10-7-14-6-2-4-8-3-1-5-9(10)11(8)14/h1,3-4,7,9-11,13,17H,2,5-6,8,12,14-16,18H2,(H,27,32)(H,28,30);1,3-4,7-8H,2,5-6,9-11H2,(H,16,17);1,3,5,7H,2,4,6H2,(H,16,17)/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;6-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxyhexanamide;chloro-[6-oxo-6-(phenylmethoxyamino)hexyl]azanide?

2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetic acid;6-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxyhexanamide;chloro-[6-oxo-6-(phenylmethoxyamino)hexyl]azanide has a molecular weight of 946.52 g/mol, XLogP of 8.87, 22 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;6-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxyhexanamide;chloro-[6-oxo-6-(phenylmethoxyamino)hexyl]azanide is sourced from PubChem (CID 157164076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).