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

C27H32N6O5S — CID 67344393

About tert-butyl 4-[4-(acetamidomethyl)-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-(acetamidomethyl)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate (PubChem CID 67344393) has the molecular formula C27H32N6O5S and a molecular weight of 552.66 g/mol. Its IUPAC name is tert-butyl 4-[4-(acetamidomethyl)-10-(benzenesulfonyl)-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-(acetamidomethyl)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate
• PubChem CID: 67344393
• Molecular Formula: C27H32N6O5S
• Molecular Weight: 552.66 g/mol
• Exact Mass: 552.22
• IUPAC Name: tert-butyl 4-[4-(acetamidomethyl)-10-(benzenesulfonyl)-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)NCc1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C27H32N6O5S/c1-18(34)28-17-23-30-22-16-29-25-21(12-15-32(25)39(36,37)20-8-6-5-7-9-20)24(22)33(23)19-10-13-31(14-11-19)26(35)38-27(2,3)4/h5-9,12,15-16,19H,10-11,13-14,17H2,1-4H3,(H,28,34)
• InChIKey: WIWZALGGNLCQSW-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 128.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.66
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(acetamidomethyl)-10-(benzenesulfonyl)-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-(acetamidomethyl)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate (CID 67344393) is tert-butyl 4-[4-(acetamidomethyl)-10-(benzenesulfonyl)-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-(acetamidomethyl)-10-(benzenesulfonyl)-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-(acetamidomethyl)-10-(benzenesulfonyl)-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)NCc1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[4-(acetamidomethyl)-10-(benzenesulfonyl)-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 WIWZALGGNLCQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O5S/c1-18(34)28-17-23-30-22-16-29-25-21(12-15-32(25)39(36,37)20-8-6-5-7-9-20)24(22)33(23)19-10-13-31(14-11-19)26(35)38-27(2,3)4/h5-9,12,15-16,19H,10-11,13-14,17H2,1-4H3,(H,28,34).

What are the key properties of tert-butyl 4-[4-(acetamidomethyl)-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-(acetamidomethyl)-10-(benzenesulfonyl)-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 552.66 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-(acetamidomethyl)-10-(benzenesulfonyl)-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 67344393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).