11-(3-methoxycarbonylphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-4-carboxylic acid;methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]benzoate;2-methylpropan-2-ol

C44H51N9O9 — CID 157132560

About 11-(3-methoxycarbonylphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-4-carboxylic acid;methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]benzoate;2-methylpropan-2-ol

11-(3-methoxycarbonylphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-4-carboxylic acid;methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]benzoate;2-methylpropan-2-ol (PubChem CID 157132560) has the molecular formula C44H51N9O9 and a molecular weight of 849.95 g/mol. Its IUPAC name is 11-(3-methoxycarbonylphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-4-carboxylic acid;methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]benzoate;2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 11-(3-methoxycarbonylphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-4-carboxylic acid;methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]benzoate;2-methylpropan-2-ol
• PubChem CID: 157132560
• Molecular Formula: C44H51N9O9
• Molecular Weight: 849.95 g/mol
• Exact Mass: 849.38
• IUPAC Name: 11-(3-methoxycarbonylphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-4-carboxylic acid;methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]benzoate;2-methylpropan-2-ol
• SMILES: CC(C)(C)O.COC(=O)c1cccc(N2CCc3c(cnc4cc(C(=O)O)nn34)C2)c1.COC(=O)c1cccc(N2CCc3c(cnc4cc(NC(=O)OC(C)(C)C)nn34)C2)c1
• InChI: InChI=1S/C22H25N5O4.C18H16N4O4.C4H10O/c1-22(2,3)31-21(29)24-18-11-19-23-12-15-13-26(9-8-17(15)27(19)25-18)16-7-5-6-14(10-16)20(28)30-4;1-26-18(25)11-3-2-4-13(7-11)21-6-5-15-12(10-21)9-19-16-8-14(17(23)24)20-22(15)16;1-4(2,3)5/h5-7,10-12H,8-9,13H2,1-4H3,(H,24,25,29);2-4,7-9H,5-6,10H2,1H3,(H,23,24);5H,1-3H3
• InChIKey: AJFXXMFXPORKMO-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 215.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.95
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-(3-methoxycarbonylphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-4-carboxylic acid;methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]benzoate;2-methylpropan-2-ol?

The IUPAC name of 11-(3-methoxycarbonylphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-4-carboxylic acid;methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]benzoate;2-methylpropan-2-ol (CID 157132560) is 11-(3-methoxycarbonylphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-4-carboxylic acid;methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]benzoate;2-methylpropan-2-ol.

What is the SMILES notation for 11-(3-methoxycarbonylphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-4-carboxylic acid;methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]benzoate;2-methylpropan-2-ol?

The canonical SMILES for 11-(3-methoxycarbonylphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-4-carboxylic acid;methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]benzoate;2-methylpropan-2-ol is CC(C)(C)O.COC(=O)c1cccc(N2CCc3c(cnc4cc(C(=O)O)nn34)C2)c1.COC(=O)c1cccc(N2CCc3c(cnc4cc(NC(=O)OC(C)(C)C)nn34)C2)c1.

What is the InChIKey of 11-(3-methoxycarbonylphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-4-carboxylic acid;methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]benzoate;2-methylpropan-2-ol?

The InChIKey is AJFXXMFXPORKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4.C18H16N4O4.C4H10O/c1-22(2,3)31-21(29)24-18-11-19-23-12-15-13-26(9-8-17(15)27(19)25-18)16-7-5-6-14(10-16)20(28)30-4;1-26-18(25)11-3-2-4-13(7-11)21-6-5-15-12(10-21)9-19-16-8-14(17(23)24)20-22(15)16;1-4(2,3)5/h5-7,10-12H,8-9,13H2,1-4H3,(H,24,25,29);2-4,7-9H,5-6,10H2,1H3,(H,23,24);5H,1-3H3.

What are the key properties of 11-(3-methoxycarbonylphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-4-carboxylic acid;methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]benzoate;2-methylpropan-2-ol?

11-(3-methoxycarbonylphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-4-carboxylic acid;methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]benzoate;2-methylpropan-2-ol has a molecular weight of 849.95 g/mol, XLogP of 5.98, 6 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(3-methoxycarbonylphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-4-carboxylic acid;methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]benzoate;2-methylpropan-2-ol is sourced from PubChem (CID 157132560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).