18-methoxy-25-(2-phenylethyl)-20-oxa-8,10,12,14,23,26,29-heptazapentacyclo[27.2.2.13,7.19,13.115,19]hexatriaconta-3(36),4,6,9(35),10,12,15(34),16,18-nonaene-24,27-dione

C37H43N7O4 — CID 59375724

About 18-methoxy-25-(2-phenylethyl)-20-oxa-8,10,12,14,23,26,29-heptazapentacyclo[27.2.2.13,7.19,13.115,19]hexatriaconta-3(36),4,6,9(35),10,12,15(34),16,18-nonaene-24,27-dione

18-methoxy-25-(2-phenylethyl)-20-oxa-8,10,12,14,23,26,29-heptazapentacyclo[27.2.2.13,7.19,13.115,19]hexatriaconta-3(36),4,6,9(35),10,12,15(34),16,18-nonaene-24,27-dione (PubChem CID 59375724) has the molecular formula C37H43N7O4 and a molecular weight of 649.80 g/mol. Its IUPAC name is 18-methoxy-25-(2-phenylethyl)-20-oxa-8,10,12,14,23,26,29-heptazapentacyclo[27.2.2.13,7.19,13.115,19]hexatriaconta-3(36),4,6,9(35),10,12,15(34),16,18-nonaene-24,27-dione.

Molecular Properties

• Compound Name: 18-methoxy-25-(2-phenylethyl)-20-oxa-8,10,12,14,23,26,29-heptazapentacyclo[27.2.2.13,7.19,13.115,19]hexatriaconta-3(36),4,6,9(35),10,12,15(34),16,18-nonaene-24,27-dione
• PubChem CID: 59375724
• Molecular Formula: C37H43N7O4
• Molecular Weight: 649.80 g/mol
• Exact Mass: 649.34
• IUPAC Name: 18-methoxy-25-(2-phenylethyl)-20-oxa-8,10,12,14,23,26,29-heptazapentacyclo[27.2.2.13,7.19,13.115,19]hexatriaconta-3(36),4,6,9(35),10,12,15(34),16,18-nonaene-24,27-dione
• SMILES: COc1ccc2cc1OCCNC(=O)C(CCc1ccccc1)NC(=O)CN1CCC(CC1)Cc1cccc(c1)Nc1cc(ncn1)N2
• InChI: InChI=1S/C37H43N7O4/c1-47-32-13-11-30-22-33(32)48-19-16-38-37(46)31(12-10-26-6-3-2-4-7-26)43-36(45)24-44-17-14-27(15-18-44)20-28-8-5-9-29(21-28)41-34-23-35(42-30)40-25-39-34/h2-9,11,13,21-23,25,27,31H,10,12,14-20,24H2,1H3,(H,38,46)(H,43,45)(H2,39,40,41,42)
• InChIKey: RPQBCNODEGOWRR-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 129.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.80
LogP ≤ 5	4.85
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 18-methoxy-25-(2-phenylethyl)-20-oxa-8,10,12,14,23,26,29-heptazapentacyclo[27.2.2.13,7.19,13.115,19]hexatriaconta-3(36),4,6,9(35),10,12,15(34),16,18-nonaene-24,27-dione?

The IUPAC name of 18-methoxy-25-(2-phenylethyl)-20-oxa-8,10,12,14,23,26,29-heptazapentacyclo[27.2.2.13,7.19,13.115,19]hexatriaconta-3(36),4,6,9(35),10,12,15(34),16,18-nonaene-24,27-dione (CID 59375724) is 18-methoxy-25-(2-phenylethyl)-20-oxa-8,10,12,14,23,26,29-heptazapentacyclo[27.2.2.13,7.19,13.115,19]hexatriaconta-3(36),4,6,9(35),10,12,15(34),16,18-nonaene-24,27-dione.

What is the SMILES notation for 18-methoxy-25-(2-phenylethyl)-20-oxa-8,10,12,14,23,26,29-heptazapentacyclo[27.2.2.13,7.19,13.115,19]hexatriaconta-3(36),4,6,9(35),10,12,15(34),16,18-nonaene-24,27-dione?

The canonical SMILES for 18-methoxy-25-(2-phenylethyl)-20-oxa-8,10,12,14,23,26,29-heptazapentacyclo[27.2.2.13,7.19,13.115,19]hexatriaconta-3(36),4,6,9(35),10,12,15(34),16,18-nonaene-24,27-dione is COc1ccc2cc1OCCNC(=O)C(CCc1ccccc1)NC(=O)CN1CCC(CC1)Cc1cccc(c1)Nc1cc(ncn1)N2.

What is the InChIKey of 18-methoxy-25-(2-phenylethyl)-20-oxa-8,10,12,14,23,26,29-heptazapentacyclo[27.2.2.13,7.19,13.115,19]hexatriaconta-3(36),4,6,9(35),10,12,15(34),16,18-nonaene-24,27-dione?

The InChIKey is RPQBCNODEGOWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N7O4/c1-47-32-13-11-30-22-33(32)48-19-16-38-37(46)31(12-10-26-6-3-2-4-7-26)43-36(45)24-44-17-14-27(15-18-44)20-28-8-5-9-29(21-28)41-34-23-35(42-30)40-25-39-34/h2-9,11,13,21-23,25,27,31H,10,12,14-20,24H2,1H3,(H,38,46)(H,43,45)(H2,39,40,41,42).

What are the key properties of 18-methoxy-25-(2-phenylethyl)-20-oxa-8,10,12,14,23,26,29-heptazapentacyclo[27.2.2.13,7.19,13.115,19]hexatriaconta-3(36),4,6,9(35),10,12,15(34),16,18-nonaene-24,27-dione?

18-methoxy-25-(2-phenylethyl)-20-oxa-8,10,12,14,23,26,29-heptazapentacyclo[27.2.2.13,7.19,13.115,19]hexatriaconta-3(36),4,6,9(35),10,12,15(34),16,18-nonaene-24,27-dione has a molecular weight of 649.80 g/mol, XLogP of 4.85, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 18-methoxy-25-(2-phenylethyl)-20-oxa-8,10,12,14,23,26,29-heptazapentacyclo[27.2.2.13,7.19,13.115,19]hexatriaconta-3(36),4,6,9(35),10,12,15(34),16,18-nonaene-24,27-dione is sourced from PubChem (CID 59375724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).