benzyl 3-[5-[4-(2-hydroxypropan-2-yl)phenyl]-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-[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

C65H64N10O9S2 — CID 160538436

About benzyl 3-[5-[4-(2-hydroxypropan-2-yl)phenyl]-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-[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-[5-[4-(2-hydroxypropan-2-yl)phenyl]-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-[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 (PubChem CID 160538436) has the molecular formula C65H64N10O9S2 and a molecular weight of 1193.42 g/mol. Its IUPAC name is benzyl 3-[5-[4-(2-hydroxypropan-2-yl)phenyl]-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-[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.

Molecular Properties

• Compound Name: benzyl 3-[5-[4-(2-hydroxypropan-2-yl)phenyl]-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-[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
• PubChem CID: 160538436
• Molecular Formula: C65H64N10O9S2
• Molecular Weight: 1193.42 g/mol
• Exact Mass: 1192.43
• IUPAC Name: benzyl 3-[5-[4-(2-hydroxypropan-2-yl)phenyl]-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-[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
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c2ncn2c(-c4ccc(C(C)(C)O)cc4)nc(C4CCCN(C(=O)OCc5ccccc5)C4)c32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c2ncn2cnc(C4CCCN(C(=O)OCc5ccccc5)C4)c32)cc1
• InChI: InChI=1S/C37H37N5O5S.C28H27N5O4S/c1-25-11-17-30(18-12-25)48(45,46)42-21-19-31-33-32(28-10-7-20-40(22-28)36(43)47-23-26-8-5-4-6-9-26)39-34(41(33)24-38-35(31)42)27-13-15-29(16-14-27)37(2,3)44;1-20-9-11-23(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/h4-6,8-9,11-19,21,24,28,44H,7,10,20,22-23H2,1-3H3;2-4,6-7,9-13,15,18-19,22H,5,8,14,16-17H2,1H3
• InChIKey: QWLQLUQPIGENHY-UHFFFAOYSA-N
• XLogP: 11.39
• TPSA: 217.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1193.42
LogP ≤ 5	11.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[5-[4-(2-hydroxypropan-2-yl)phenyl]-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-[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?

The IUPAC name of benzyl 3-[5-[4-(2-hydroxypropan-2-yl)phenyl]-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-[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 (CID 160538436) is benzyl 3-[5-[4-(2-hydroxypropan-2-yl)phenyl]-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-[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.

What is the SMILES notation for benzyl 3-[5-[4-(2-hydroxypropan-2-yl)phenyl]-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-[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?

The canonical SMILES for benzyl 3-[5-[4-(2-hydroxypropan-2-yl)phenyl]-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-[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 is Cc1ccc(S(=O)(=O)n2ccc3c2ncn2c(-c4ccc(C(C)(C)O)cc4)nc(C4CCCN(C(=O)OCc5ccccc5)C4)c32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c2ncn2cnc(C4CCCN(C(=O)OCc5ccccc5)C4)c32)cc1.

What is the InChIKey of benzyl 3-[5-[4-(2-hydroxypropan-2-yl)phenyl]-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-[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?

The InChIKey is QWLQLUQPIGENHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N5O5S.C28H27N5O4S/c1-25-11-17-30(18-12-25)48(45,46)42-21-19-31-33-32(28-10-7-20-40(22-28)36(43)47-23-26-8-5-4-6-9-26)39-34(41(33)24-38-35(31)42)27-13-15-29(16-14-27)37(2,3)44;1-20-9-11-23(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/h4-6,8-9,11-19,21,24,28,44H,7,10,20,22-23H2,1-3H3;2-4,6-7,9-13,15,18-19,22H,5,8,14,16-17H2,1H3.

What are the key properties of benzyl 3-[5-[4-(2-hydroxypropan-2-yl)phenyl]-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-[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-[5-[4-(2-hydroxypropan-2-yl)phenyl]-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-[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 has a molecular weight of 1193.42 g/mol, XLogP of 11.39, 12 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[5-[4-(2-hydroxypropan-2-yl)phenyl]-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-[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 is sourced from PubChem (CID 160538436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).