12-methoxy-19-(2-methylpropyl)-14,23-dioxa-2,4,6,8,17,20-hexazatetracyclo[22.2.2.13,7.19,13]triaconta-1(26),3(30),4,6,9(29),10,12,24,27-nonaene-18,21-dione

C27H32N6O5 — CID 59375855

About 12-methoxy-19-(2-methylpropyl)-14,23-dioxa-2,4,6,8,17,20-hexazatetracyclo[22.2.2.13,7.19,13]triaconta-1(26),3(30),4,6,9(29),10,12,24,27-nonaene-18,21-dione

12-methoxy-19-(2-methylpropyl)-14,23-dioxa-2,4,6,8,17,20-hexazatetracyclo[22.2.2.13,7.19,13]triaconta-1(26),3(30),4,6,9(29),10,12,24,27-nonaene-18,21-dione (PubChem CID 59375855) has the molecular formula C27H32N6O5 and a molecular weight of 520.59 g/mol. Its IUPAC name is 12-methoxy-19-(2-methylpropyl)-14,23-dioxa-2,4,6,8,17,20-hexazatetracyclo[22.2.2.13,7.19,13]triaconta-1(26),3(30),4,6,9(29),10,12,24,27-nonaene-18,21-dione.

Molecular Properties

• Compound Name: 12-methoxy-19-(2-methylpropyl)-14,23-dioxa-2,4,6,8,17,20-hexazatetracyclo[22.2.2.13,7.19,13]triaconta-1(26),3(30),4,6,9(29),10,12,24,27-nonaene-18,21-dione
• PubChem CID: 59375855
• Molecular Formula: C27H32N6O5
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.24
• IUPAC Name: 12-methoxy-19-(2-methylpropyl)-14,23-dioxa-2,4,6,8,17,20-hexazatetracyclo[22.2.2.13,7.19,13]triaconta-1(26),3(30),4,6,9(29),10,12,24,27-nonaene-18,21-dione
• SMILES: COc1ccc2cc1OCCNC(=O)C(CC(C)C)NC(=O)COc1ccc(cc1)Nc1cc(ncn1)N2
• InChI: InChI=1S/C27H32N6O5/c1-17(2)12-21-27(35)28-10-11-37-23-13-19(6-9-22(23)36-3)32-25-14-24(29-16-30-25)31-18-4-7-20(8-5-18)38-15-26(34)33-21/h4-9,13-14,16-17,21H,10-12,15H2,1-3H3,(H,28,35)(H,33,34)(H2,29,30,31,32)
• InChIKey: SKMUTUOUJXLLCB-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 135.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-methoxy-19-(2-methylpropyl)-14,23-dioxa-2,4,6,8,17,20-hexazatetracyclo[22.2.2.13,7.19,13]triaconta-1(26),3(30),4,6,9(29),10,12,24,27-nonaene-18,21-dione?

The IUPAC name of 12-methoxy-19-(2-methylpropyl)-14,23-dioxa-2,4,6,8,17,20-hexazatetracyclo[22.2.2.13,7.19,13]triaconta-1(26),3(30),4,6,9(29),10,12,24,27-nonaene-18,21-dione (CID 59375855) is 12-methoxy-19-(2-methylpropyl)-14,23-dioxa-2,4,6,8,17,20-hexazatetracyclo[22.2.2.13,7.19,13]triaconta-1(26),3(30),4,6,9(29),10,12,24,27-nonaene-18,21-dione.

What is the SMILES notation for 12-methoxy-19-(2-methylpropyl)-14,23-dioxa-2,4,6,8,17,20-hexazatetracyclo[22.2.2.13,7.19,13]triaconta-1(26),3(30),4,6,9(29),10,12,24,27-nonaene-18,21-dione?

The canonical SMILES for 12-methoxy-19-(2-methylpropyl)-14,23-dioxa-2,4,6,8,17,20-hexazatetracyclo[22.2.2.13,7.19,13]triaconta-1(26),3(30),4,6,9(29),10,12,24,27-nonaene-18,21-dione is COc1ccc2cc1OCCNC(=O)C(CC(C)C)NC(=O)COc1ccc(cc1)Nc1cc(ncn1)N2.

What is the InChIKey of 12-methoxy-19-(2-methylpropyl)-14,23-dioxa-2,4,6,8,17,20-hexazatetracyclo[22.2.2.13,7.19,13]triaconta-1(26),3(30),4,6,9(29),10,12,24,27-nonaene-18,21-dione?

The InChIKey is SKMUTUOUJXLLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O5/c1-17(2)12-21-27(35)28-10-11-37-23-13-19(6-9-22(23)36-3)32-25-14-24(29-16-30-25)31-18-4-7-20(8-5-18)38-15-26(34)33-21/h4-9,13-14,16-17,21H,10-12,15H2,1-3H3,(H,28,35)(H,33,34)(H2,29,30,31,32).

What are the key properties of 12-methoxy-19-(2-methylpropyl)-14,23-dioxa-2,4,6,8,17,20-hexazatetracyclo[22.2.2.13,7.19,13]triaconta-1(26),3(30),4,6,9(29),10,12,24,27-nonaene-18,21-dione?

12-methoxy-19-(2-methylpropyl)-14,23-dioxa-2,4,6,8,17,20-hexazatetracyclo[22.2.2.13,7.19,13]triaconta-1(26),3(30),4,6,9(29),10,12,24,27-nonaene-18,21-dione has a molecular weight of 520.59 g/mol, XLogP of 3.39, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12-methoxy-19-(2-methylpropyl)-14,23-dioxa-2,4,6,8,17,20-hexazatetracyclo[22.2.2.13,7.19,13]triaconta-1(26),3(30),4,6,9(29),10,12,24,27-nonaene-18,21-dione is sourced from PubChem (CID 59375855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).