tert-butyl 2-(hydroxymethyl)-4-[[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]piperazine-1-carboxylate

C33H38N6O6S — CID 123553522

About tert-butyl 2-(hydroxymethyl)-4-[[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]piperazine-1-carboxylate

tert-butyl 2-(hydroxymethyl)-4-[[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]piperazine-1-carboxylate (PubChem CID 123553522) has the molecular formula C33H38N6O6S and a molecular weight of 646.77 g/mol. Its IUPAC name is tert-butyl 2-(hydroxymethyl)-4-[[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-(hydroxymethyl)-4-[[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]piperazine-1-carboxylate
• PubChem CID: 123553522
• Molecular Formula: C33H38N6O6S
• Molecular Weight: 646.77 g/mol
• Exact Mass: 646.26
• IUPAC Name: tert-butyl 2-(hydroxymethyl)-4-[[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]piperazine-1-carboxylate
• SMILES: COc1ccc(-c2nc(CN3CCN(C(=O)OC(C)(C)C)C(CO)C3)n3c2cnc2c3ccn2S(=O)(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C33H38N6O6S/c1-22-6-12-26(13-7-22)46(42,43)38-15-14-27-31(38)34-18-28-30(23-8-10-25(44-5)11-9-23)35-29(39(27)28)20-36-16-17-37(24(19-36)21-40)32(41)45-33(2,3)4/h6-15,18,24,40H,16-17,19-21H2,1-5H3
• InChIKey: MIEZSCDZLHMKEK-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 131.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.77
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(hydroxymethyl)-4-[[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 2-(hydroxymethyl)-4-[[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]piperazine-1-carboxylate (CID 123553522) is tert-butyl 2-(hydroxymethyl)-4-[[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-(hydroxymethyl)-4-[[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 2-(hydroxymethyl)-4-[[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]piperazine-1-carboxylate is COc1ccc(-c2nc(CN3CCN(C(=O)OC(C)(C)C)C(CO)C3)n3c2cnc2c3ccn2S(=O)(=O)c2ccc(C)cc2)cc1.

What is the InChIKey of tert-butyl 2-(hydroxymethyl)-4-[[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]piperazine-1-carboxylate?

The InChIKey is MIEZSCDZLHMKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O6S/c1-22-6-12-26(13-7-22)46(42,43)38-15-14-27-31(38)34-18-28-30(23-8-10-25(44-5)11-9-23)35-29(39(27)28)20-36-16-17-37(24(19-36)21-40)32(41)45-33(2,3)4/h6-15,18,24,40H,16-17,19-21H2,1-5H3.

What are the key properties of tert-butyl 2-(hydroxymethyl)-4-[[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]piperazine-1-carboxylate?

tert-butyl 2-(hydroxymethyl)-4-[[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]piperazine-1-carboxylate has a molecular weight of 646.77 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(hydroxymethyl)-4-[[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 123553522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).