benzyl 3-[10-(4-methylphenyl)sulfonyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate;benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate

C49H48N10O6S — CID 158739829

About benzyl 3-[10-(4-methylphenyl)sulfonyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate;benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate

benzyl 3-[10-(4-methylphenyl)sulfonyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate;benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate (PubChem CID 158739829) has the molecular formula C49H48N10O6S and a molecular weight of 905.05 g/mol. Its IUPAC name is benzyl 3-[10-(4-methylphenyl)sulfonyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate;benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[10-(4-methylphenyl)sulfonyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate;benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate
• PubChem CID: 158739829
• Molecular Formula: C49H48N10O6S
• Molecular Weight: 905.05 g/mol
• Exact Mass: 904.35
• IUPAC Name: benzyl 3-[10-(4-methylphenyl)sulfonyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate;benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c2ncn2cnc(C4CCCN(C(=O)OCc5ccccc5)C4)c32)cc1.O=C(OCc1ccccc1)N1CCCC(c2ncn3cnc4[nH]ccc4c23)C1
• InChI: InChI=1S/C28H27N5O4S.C21H21N5O2/c1-20-9-11-23(12-10-20)38(35,36)33-15-13-24-26-25(29-18-32(26)19-30-27(24)33)22-8-5-14-31(16-22)28(34)37-17-21-6-3-2-4-7-21;27-21(28-12-15-5-2-1-3-6-15)25-10-4-7-16(11-25)18-19-17-8-9-22-20(17)24-14-26(19)13-23-18/h2-4,6-7,9-13,15,18-19,22H,5,8,14,16-17H2,1H3;1-3,5-6,8-9,13-14,16,22H,4,7,10-12H2
• InChIKey: IMDNYKMOHHXVKH-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 174.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.05
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[10-(4-methylphenyl)sulfonyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate;benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate?

The IUPAC name of benzyl 3-[10-(4-methylphenyl)sulfonyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate;benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate (CID 158739829) is benzyl 3-[10-(4-methylphenyl)sulfonyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate;benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for benzyl 3-[10-(4-methylphenyl)sulfonyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate;benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate?

The canonical SMILES for benzyl 3-[10-(4-methylphenyl)sulfonyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate;benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2ccc3c2ncn2cnc(C4CCCN(C(=O)OCc5ccccc5)C4)c32)cc1.O=C(OCc1ccccc1)N1CCCC(c2ncn3cnc4[nH]ccc4c23)C1.

What is the InChIKey of benzyl 3-[10-(4-methylphenyl)sulfonyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate;benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate?

The InChIKey is IMDNYKMOHHXVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4S.C21H21N5O2/c1-20-9-11-23(12-10-20)38(35,36)33-15-13-24-26-25(29-18-32(26)19-30-27(24)33)22-8-5-14-31(16-22)28(34)37-17-21-6-3-2-4-7-21;27-21(28-12-15-5-2-1-3-6-15)25-10-4-7-16(11-25)18-19-17-8-9-22-20(17)24-14-26(19)13-23-18/h2-4,6-7,9-13,15,18-19,22H,5,8,14,16-17H2,1H3;1-3,5-6,8-9,13-14,16,22H,4,7,10-12H2.

What are the key properties of benzyl 3-[10-(4-methylphenyl)sulfonyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate;benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate?

benzyl 3-[10-(4-methylphenyl)sulfonyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate;benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate has a molecular weight of 905.05 g/mol, XLogP of 8.47, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[10-(4-methylphenyl)sulfonyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate;benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 158739829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).