2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate

C31H33N9O5S — CID 168655219

About 2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate

2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 168655219) has the molecular formula C31H33N9O5S and a molecular weight of 643.73 g/mol. Its IUPAC name is 2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate
• PubChem CID: 168655219
• Molecular Formula: C31H33N9O5S
• Molecular Weight: 643.73 g/mol
• Exact Mass: 643.23
• IUPAC Name: 2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OCCOc2ccc(N3CCN(CCn4ncc5c4nc(N)n4nc(-c6ccco6)nc54)CC3)cc2)cc1
• InChI: InChI=1S/C31H33N9O5S/c1-22-4-10-25(11-5-22)46(41,42)45-20-19-43-24-8-6-23(7-9-24)38-15-12-37(13-16-38)14-17-39-29-26(21-33-39)30-34-28(27-3-2-18-44-27)36-40(30)31(32)35-29/h2-11,18,21H,12-17,19-20H2,1H3,(H2,32,35)
• InChIKey: YGDNGCDYLDHCQA-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 159.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.73
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate?

The IUPAC name of 2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate (CID 168655219) is 2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate.

What is the SMILES notation for 2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate?

The canonical SMILES for 2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOc2ccc(N3CCN(CCn4ncc5c4nc(N)n4nc(-c6ccco6)nc54)CC3)cc2)cc1.

What is the InChIKey of 2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate?

The InChIKey is YGDNGCDYLDHCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N9O5S/c1-22-4-10-25(11-5-22)46(41,42)45-20-19-43-24-8-6-23(7-9-24)38-15-12-37(13-16-38)14-17-39-29-26(21-33-39)30-34-28(27-3-2-18-44-27)36-40(30)31(32)35-29/h2-11,18,21H,12-17,19-20H2,1H3,(H2,32,35).

What are the key properties of 2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate?

2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 643.73 g/mol, XLogP of 3.23, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 168655219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).