11-morpholin-4-yl-5,7,14,19,23,33-hexazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(28),2(33),3,5,8(32),9,11,25(29),26-nonaen-18-one

C31H39N7O2 — CID 70804546

About 11-morpholin-4-yl-5,7,14,19,23,33-hexazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(28),2(33),3,5,8(32),9,11,25(29),26-nonaen-18-one

11-morpholin-4-yl-5,7,14,19,23,33-hexazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(28),2(33),3,5,8(32),9,11,25(29),26-nonaen-18-one (PubChem CID 70804546) has the molecular formula C31H39N7O2 and a molecular weight of 541.70 g/mol. Its IUPAC name is 11-morpholin-4-yl-5,7,14,19,23,33-hexazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(28),2(33),3,5,8(32),9,11,25(29),26-nonaen-18-one.

Molecular Properties

• Compound Name: 11-morpholin-4-yl-5,7,14,19,23,33-hexazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(28),2(33),3,5,8(32),9,11,25(29),26-nonaen-18-one
• PubChem CID: 70804546
• Molecular Formula: C31H39N7O2
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.32
• IUPAC Name: 11-morpholin-4-yl-5,7,14,19,23,33-hexazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(28),2(33),3,5,8(32),9,11,25(29),26-nonaen-18-one
• SMILES: O=C1NCCCNCc2ccc(cc2)-c2ccnc(n2)Nc2ccc(N3CCOCC3)c(c2)CN2CCC1CC2
• InChI: InChI=1S/C31H39N7O2/c39-30-25-9-14-37(15-10-25)22-26-20-27(6-7-29(26)38-16-18-40-19-17-38)35-31-34-13-8-28(36-31)24-4-2-23(3-5-24)21-32-11-1-12-33-30/h2-8,13,20,25,32H,1,9-12,14-19,21-22H2,(H,33,39)(H,34,35,36)
• InChIKey: QAWPJIJTZDICPO-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 94.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-morpholin-4-yl-5,7,14,19,23,33-hexazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(28),2(33),3,5,8(32),9,11,25(29),26-nonaen-18-one?

The IUPAC name of 11-morpholin-4-yl-5,7,14,19,23,33-hexazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(28),2(33),3,5,8(32),9,11,25(29),26-nonaen-18-one (CID 70804546) is 11-morpholin-4-yl-5,7,14,19,23,33-hexazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(28),2(33),3,5,8(32),9,11,25(29),26-nonaen-18-one.

What is the SMILES notation for 11-morpholin-4-yl-5,7,14,19,23,33-hexazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(28),2(33),3,5,8(32),9,11,25(29),26-nonaen-18-one?

The canonical SMILES for 11-morpholin-4-yl-5,7,14,19,23,33-hexazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(28),2(33),3,5,8(32),9,11,25(29),26-nonaen-18-one is O=C1NCCCNCc2ccc(cc2)-c2ccnc(n2)Nc2ccc(N3CCOCC3)c(c2)CN2CCC1CC2.

What is the InChIKey of 11-morpholin-4-yl-5,7,14,19,23,33-hexazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(28),2(33),3,5,8(32),9,11,25(29),26-nonaen-18-one?

The InChIKey is QAWPJIJTZDICPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O2/c39-30-25-9-14-37(15-10-25)22-26-20-27(6-7-29(26)38-16-18-40-19-17-38)35-31-34-13-8-28(36-31)24-4-2-23(3-5-24)21-32-11-1-12-33-30/h2-8,13,20,25,32H,1,9-12,14-19,21-22H2,(H,33,39)(H,34,35,36).

What are the key properties of 11-morpholin-4-yl-5,7,14,19,23,33-hexazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(28),2(33),3,5,8(32),9,11,25(29),26-nonaen-18-one?

11-morpholin-4-yl-5,7,14,19,23,33-hexazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(28),2(33),3,5,8(32),9,11,25(29),26-nonaen-18-one has a molecular weight of 541.70 g/mol, XLogP of 3.55, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-morpholin-4-yl-5,7,14,19,23,33-hexazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(28),2(33),3,5,8(32),9,11,25(29),26-nonaen-18-one is sourced from PubChem (CID 70804546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).