2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;5-[(4-methoxyphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;2-phenylethanol;11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;hydrochloride

C59H52ClN15O9 — CID 158250632

About 2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;5-[(4-methoxyphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;2-phenylethanol;11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;hydrochloride

2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;5-[(4-methoxyphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;2-phenylethanol;11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;hydrochloride (PubChem CID 158250632) has the molecular formula C59H52ClN15O9 and a molecular weight of 1150.61 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;5-[(4-methoxyphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;2-phenylethanol;11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;hydrochloride.

Molecular Properties

• Compound Name: 2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;5-[(4-methoxyphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;2-phenylethanol;11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;hydrochloride
• PubChem CID: 158250632
• Molecular Formula: C59H52ClN15O9
• Molecular Weight: 1150.61 g/mol
• Exact Mass: 1149.38
• IUPAC Name: 2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;5-[(4-methoxyphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;2-phenylethanol;11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;hydrochloride
• SMILES: COc1ccc(Cn2ncc3c4c(cnc32)C(=O)NC4=O)cc1.COc1ccc(Cn2nccc2N)cc1.Cl.O=C1NC(=O)c2c1cnc1[nH]ncc21.O=C1c2cnc3[nH]ncc3c2C(=O)N1CCc1ccccc1.OCCc1ccccc1
• InChI: InChI=1S/C16H12N4O3.C16H12N4O2.C11H13N3O.C8H4N4O2.C8H10O.ClH/c1-23-10-4-2-9(3-5-10)8-20-14-11(7-18-20)13-12(6-17-14)15(21)19-16(13)22;21-15-12-8-17-14-11(9-18-19-14)13(12)16(22)20(15)7-6-10-4-2-1-3-5-10;1-15-10-4-2-9(3-5-10)8-14-11(12)6-7-13-14;13-7-4-1-9-6-3(2-10-12-6)5(4)8(14)11-7;9-7-6-8-4-2-1-3-5-8;/h2-7H,8H2,1H3,(H,19,21,22);1-5,8-9H,6-7H2,(H,17,18,19);2-7H,8,12H2,1H3;1-2H,(H,9,10,12)(H,11,13,14);1-5,9H,6-7H2;1H
• InChIKey: VAGMJUACFHDTKP-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 326.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1150.61
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;5-[(4-methoxyphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;2-phenylethanol;11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;hydrochloride?

The IUPAC name of 2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;5-[(4-methoxyphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;2-phenylethanol;11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;hydrochloride (CID 158250632) is 2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;5-[(4-methoxyphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;2-phenylethanol;11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;hydrochloride.

What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;5-[(4-methoxyphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;2-phenylethanol;11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;hydrochloride?

The canonical SMILES for 2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;5-[(4-methoxyphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;2-phenylethanol;11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;hydrochloride is COc1ccc(Cn2ncc3c4c(cnc32)C(=O)NC4=O)cc1.COc1ccc(Cn2nccc2N)cc1.Cl.O=C1NC(=O)c2c1cnc1[nH]ncc21.O=C1c2cnc3[nH]ncc3c2C(=O)N1CCc1ccccc1.OCCc1ccccc1.

What is the InChIKey of 2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;5-[(4-methoxyphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;2-phenylethanol;11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;hydrochloride?

The InChIKey is VAGMJUACFHDTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3.C16H12N4O2.C11H13N3O.C8H4N4O2.C8H10O.ClH/c1-23-10-4-2-9(3-5-10)8-20-14-11(7-18-20)13-12(6-17-14)15(21)19-16(13)22;21-15-12-8-17-14-11(9-18-19-14)13(12)16(22)20(15)7-6-10-4-2-1-3-5-10;1-15-10-4-2-9(3-5-10)8-14-11(12)6-7-13-14;13-7-4-1-9-6-3(2-10-12-6)5(4)8(14)11-7;9-7-6-8-4-2-1-3-5-8;/h2-7H,8H2,1H3,(H,19,21,22);1-5,8-9H,6-7H2,(H,17,18,19);2-7H,8,12H2,1H3;1-2H,(H,9,10,12)(H,11,13,14);1-5,9H,6-7H2;1H.

What are the key properties of 2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;5-[(4-methoxyphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;2-phenylethanol;11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;hydrochloride?

2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;5-[(4-methoxyphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;2-phenylethanol;11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;hydrochloride has a molecular weight of 1150.61 g/mol, XLogP of 6.18, 11 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;5-[(4-methoxyphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;2-phenylethanol;11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;hydrochloride is sourced from PubChem (CID 158250632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).