11-morpholin-4-yl-22-oxa-5,7,14,19,31-pentazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(26),2(31),3,5,8(30),9,11,23(27),24-nonaen-18-one

C29H34N6O3 — CID 70804689

About 11-morpholin-4-yl-22-oxa-5,7,14,19,31-pentazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(26),2(31),3,5,8(30),9,11,23(27),24-nonaen-18-one

11-morpholin-4-yl-22-oxa-5,7,14,19,31-pentazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(26),2(31),3,5,8(30),9,11,23(27),24-nonaen-18-one (PubChem CID 70804689) has the molecular formula C29H34N6O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is 11-morpholin-4-yl-22-oxa-5,7,14,19,31-pentazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(26),2(31),3,5,8(30),9,11,23(27),24-nonaen-18-one.

Molecular Properties

• Compound Name: 11-morpholin-4-yl-22-oxa-5,7,14,19,31-pentazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(26),2(31),3,5,8(30),9,11,23(27),24-nonaen-18-one
• PubChem CID: 70804689
• Molecular Formula: C29H34N6O3
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.27
• IUPAC Name: 11-morpholin-4-yl-22-oxa-5,7,14,19,31-pentazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(26),2(31),3,5,8(30),9,11,23(27),24-nonaen-18-one
• SMILES: O=C1NCCOc2ccc(cc2)-c2ccnc(n2)Nc2ccc(N3CCOCC3)c(c2)CN2CCC1CC2
• InChI: InChI=1S/C29H34N6O3/c36-28-22-8-12-34(13-9-22)20-23-19-24(3-6-27(23)35-14-17-37-18-15-35)32-29-31-10-7-26(33-29)21-1-4-25(5-2-21)38-16-11-30-28/h1-7,10,19,22H,8-9,11-18,20H2,(H,30,36)(H,31,32,33)
• InChIKey: WUQGTASQFIKDIX-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
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-22-oxa-5,7,14,19,31-pentazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(26),2(31),3,5,8(30),9,11,23(27),24-nonaen-18-one?

The IUPAC name of 11-morpholin-4-yl-22-oxa-5,7,14,19,31-pentazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(26),2(31),3,5,8(30),9,11,23(27),24-nonaen-18-one (CID 70804689) is 11-morpholin-4-yl-22-oxa-5,7,14,19,31-pentazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(26),2(31),3,5,8(30),9,11,23(27),24-nonaen-18-one.

What is the SMILES notation for 11-morpholin-4-yl-22-oxa-5,7,14,19,31-pentazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(26),2(31),3,5,8(30),9,11,23(27),24-nonaen-18-one?

The canonical SMILES for 11-morpholin-4-yl-22-oxa-5,7,14,19,31-pentazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(26),2(31),3,5,8(30),9,11,23(27),24-nonaen-18-one is O=C1NCCOc2ccc(cc2)-c2ccnc(n2)Nc2ccc(N3CCOCC3)c(c2)CN2CCC1CC2.

What is the InChIKey of 11-morpholin-4-yl-22-oxa-5,7,14,19,31-pentazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(26),2(31),3,5,8(30),9,11,23(27),24-nonaen-18-one?

The InChIKey is WUQGTASQFIKDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O3/c36-28-22-8-12-34(13-9-22)20-23-19-24(3-6-27(23)35-14-17-37-18-15-35)32-29-31-10-7-26(33-29)21-1-4-25(5-2-21)38-16-11-30-28/h1-7,10,19,22H,8-9,11-18,20H2,(H,30,36)(H,31,32,33).

What are the key properties of 11-morpholin-4-yl-22-oxa-5,7,14,19,31-pentazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(26),2(31),3,5,8(30),9,11,23(27),24-nonaen-18-one?

11-morpholin-4-yl-22-oxa-5,7,14,19,31-pentazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(26),2(31),3,5,8(30),9,11,23(27),24-nonaen-18-one has a molecular weight of 514.63 g/mol, XLogP of 3.44, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-morpholin-4-yl-22-oxa-5,7,14,19,31-pentazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(26),2(31),3,5,8(30),9,11,23(27),24-nonaen-18-one is sourced from PubChem (CID 70804689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).