ethanol;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-[(3E)-3-(dimethylaminomethylidene)-4-oxopiperidin-1-yl]benzoate;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

C62H77N11O13 — CID 158198218

About ethanol;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-[(3E)-3-(dimethylaminomethylidene)-4-oxopiperidin-1-yl]benzoate;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

ethanol;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-[(3E)-3-(dimethylaminomethylidene)-4-oxopiperidin-1-yl]benzoate;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 158198218) has the molecular formula C62H77N11O13 and a molecular weight of 1184.36 g/mol. Its IUPAC name is ethanol;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-[(3E)-3-(dimethylaminomethylidene)-4-oxopiperidin-1-yl]benzoate;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: ethanol;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-[(3E)-3-(dimethylaminomethylidene)-4-oxopiperidin-1-yl]benzoate;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: 158198218
• Molecular Formula: C62H77N11O13
• Molecular Weight: 1184.36 g/mol
• Exact Mass: 1183.57
• IUPAC Name: ethanol;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-[(3E)-3-(dimethylaminomethylidene)-4-oxopiperidin-1-yl]benzoate;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.CCO.COC(=O)c1cccc(N2CCC(=O)/C(=C/N(C)C)C2)c1.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.C16H20N2O3.C4H10O.C2H6O/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;1-17(2)10-13-11-18(8-7-15(13)19)14-6-4-5-12(9-14)16(20)21-3;1-4(2,3)5;1-2-3/h5-7,10-12H,8-9,13H2,1-4H3,(H,24,25,29);2-4,7-9H,5-6,10H2,1H3,(H,23,24);4-6,9-10H,7-8,11H2,1-3H3;5H,1-3H3;3H,2H2,1H3/b;;13-10+
• InChIKey: GAPICMGDCQUGAP-VVIQUPTPSA-N
• XLogP: 7.68
• TPSA: 285.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 9
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1184.36
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethanol;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-[(3E)-3-(dimethylaminomethylidene)-4-oxopiperidin-1-yl]benzoate;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 ethanol;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-[(3E)-3-(dimethylaminomethylidene)-4-oxopiperidin-1-yl]benzoate;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 158198218) is ethanol;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-[(3E)-3-(dimethylaminomethylidene)-4-oxopiperidin-1-yl]benzoate;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 ethanol;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-[(3E)-3-(dimethylaminomethylidene)-4-oxopiperidin-1-yl]benzoate;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 ethanol;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-[(3E)-3-(dimethylaminomethylidene)-4-oxopiperidin-1-yl]benzoate;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.CCO.COC(=O)c1cccc(N2CCC(=O)/C(=C/N(C)C)C2)c1.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 ethanol;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-[(3E)-3-(dimethylaminomethylidene)-4-oxopiperidin-1-yl]benzoate;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 GAPICMGDCQUGAP-VVIQUPTPSA-N. The full InChI is InChI=1S/C22H25N5O4.C18H16N4O4.C16H20N2O3.C4H10O.C2H6O/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;1-17(2)10-13-11-18(8-7-15(13)19)14-6-4-5-12(9-14)16(20)21-3;1-4(2,3)5;1-2-3/h5-7,10-12H,8-9,13H2,1-4H3,(H,24,25,29);2-4,7-9H,5-6,10H2,1H3,(H,23,24);4-6,9-10H,7-8,11H2,1-3H3;5H,1-3H3;3H,2H2,1H3/b;;13-10+;;.

What are the key properties of ethanol;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-[(3E)-3-(dimethylaminomethylidene)-4-oxopiperidin-1-yl]benzoate;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?

ethanol;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-[(3E)-3-(dimethylaminomethylidene)-4-oxopiperidin-1-yl]benzoate;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 1184.36 g/mol, XLogP of 7.68, 9 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for ethanol;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-[(3E)-3-(dimethylaminomethylidene)-4-oxopiperidin-1-yl]benzoate;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 158198218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).