tert-butyl 4-[4-(acetyloxymethyl)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate;tert-butyl 4-(4-cyano-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carboxylate

C46H53N11O8S — CID 87364451

About tert-butyl 4-[4-(acetyloxymethyl)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate;tert-butyl 4-(4-cyano-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carboxylate

tert-butyl 4-[4-(acetyloxymethyl)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate;tert-butyl 4-(4-cyano-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carboxylate (PubChem CID 87364451) has the molecular formula C46H53N11O8S and a molecular weight of 920.07 g/mol. Its IUPAC name is tert-butyl 4-[4-(acetyloxymethyl)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate;tert-butyl 4-(4-cyano-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-(acetyloxymethyl)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate;tert-butyl 4-(4-cyano-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carboxylate
• PubChem CID: 87364451
• Molecular Formula: C46H53N11O8S
• Molecular Weight: 920.07 g/mol
• Exact Mass: 919.38
• IUPAC Name: tert-butyl 4-[4-(acetyloxymethyl)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate;tert-butyl 4-(4-cyano-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carboxylate
• SMILES: CC(=O)OCc1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)N1CCC(n2c(C#N)nc3cnc4[nH]ccc4c32)CC1
• InChI: InChI=1S/C27H31N5O6S.C19H22N6O2/c1-18(33)37-17-23-29-22-16-28-25-21(12-15-31(25)39(35,36)20-8-6-5-7-9-20)24(22)32(23)19-10-13-30(14-11-19)26(34)38-27(2,3)4;1-19(2,3)27-18(26)24-8-5-12(6-9-24)25-15(10-20)23-14-11-22-17-13(16(14)25)4-7-21-17/h5-9,12,15-16,19H,10-11,13-14,17H2,1-4H3;4,7,11-12H,5-6,8-9H2,1-3H3,(H,21,22)
• InChIKey: MXUQPJRBAFASLX-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 225.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.07
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(acetyloxymethyl)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate;tert-butyl 4-(4-cyano-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-(acetyloxymethyl)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate;tert-butyl 4-(4-cyano-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carboxylate (CID 87364451) is tert-butyl 4-[4-(acetyloxymethyl)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate;tert-butyl 4-(4-cyano-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-(acetyloxymethyl)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate;tert-butyl 4-(4-cyano-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-(acetyloxymethyl)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate;tert-butyl 4-(4-cyano-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carboxylate is CC(=O)OCc1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)N1CCC(n2c(C#N)nc3cnc4[nH]ccc4c32)CC1.

What is the InChIKey of tert-butyl 4-[4-(acetyloxymethyl)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate;tert-butyl 4-(4-cyano-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carboxylate?

The InChIKey is MXUQPJRBAFASLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O6S.C19H22N6O2/c1-18(33)37-17-23-29-22-16-28-25-21(12-15-31(25)39(35,36)20-8-6-5-7-9-20)24(22)32(23)19-10-13-30(14-11-19)26(34)38-27(2,3)4;1-19(2,3)27-18(26)24-8-5-12(6-9-24)25-15(10-20)23-14-11-22-17-13(16(14)25)4-7-21-17/h5-9,12,15-16,19H,10-11,13-14,17H2,1-4H3;4,7,11-12H,5-6,8-9H2,1-3H3,(H,21,22).

What are the key properties of tert-butyl 4-[4-(acetyloxymethyl)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate;tert-butyl 4-(4-cyano-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carboxylate?

tert-butyl 4-[4-(acetyloxymethyl)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate;tert-butyl 4-(4-cyano-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carboxylate has a molecular weight of 920.07 g/mol, XLogP of 7.61, 6 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-(acetyloxymethyl)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate;tert-butyl 4-(4-cyano-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 87364451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).