23-methoxy-17-(pyridine-3-carbonyl)-11,21-dioxa-5,14,17-triazatetracyclo[20.3.1.16,10.02,7]heptacosa-1(26),6,8,10(27),22,24-hexaene-4,15-dione

C29H30N4O6 — CID 137340415

About 23-methoxy-17-(pyridine-3-carbonyl)-11,21-dioxa-5,14,17-triazatetracyclo[20.3.1.16,10.02,7]heptacosa-1(26),6,8,10(27),22,24-hexaene-4,15-dione

23-methoxy-17-(pyridine-3-carbonyl)-11,21-dioxa-5,14,17-triazatetracyclo[20.3.1.16,10.02,7]heptacosa-1(26),6,8,10(27),22,24-hexaene-4,15-dione (PubChem CID 137340415) has the molecular formula C29H30N4O6 and a molecular weight of 530.58 g/mol. Its IUPAC name is 23-methoxy-17-(pyridine-3-carbonyl)-11,21-dioxa-5,14,17-triazatetracyclo[20.3.1.16,10.02,7]heptacosa-1(26),6,8,10(27),22,24-hexaene-4,15-dione.

Molecular Properties

• Compound Name: 23-methoxy-17-(pyridine-3-carbonyl)-11,21-dioxa-5,14,17-triazatetracyclo[20.3.1.16,10.02,7]heptacosa-1(26),6,8,10(27),22,24-hexaene-4,15-dione
• PubChem CID: 137340415
• Molecular Formula: C29H30N4O6
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.22
• IUPAC Name: 23-methoxy-17-(pyridine-3-carbonyl)-11,21-dioxa-5,14,17-triazatetracyclo[20.3.1.16,10.02,7]heptacosa-1(26),6,8,10(27),22,24-hexaene-4,15-dione
• SMILES: COc1ccc2cc1OCCCN(C(=O)c1cccnc1)CC(=O)NCCOc1ccc3c(c1)NC(=O)CC23
• InChI: InChI=1S/C29H30N4O6/c1-37-25-8-5-19-14-26(25)39-12-3-11-33(29(36)20-4-2-9-30-17-20)18-28(35)31-10-13-38-21-6-7-22-23(19)16-27(34)32-24(22)15-21/h2,4-9,14-15,17,23H,3,10-13,16,18H2,1H3,(H,31,35)(H,32,34)
• InChIKey: UBAGIZIZXRRLII-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 119.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 23-methoxy-17-(pyridine-3-carbonyl)-11,21-dioxa-5,14,17-triazatetracyclo[20.3.1.16,10.02,7]heptacosa-1(26),6,8,10(27),22,24-hexaene-4,15-dione?

The IUPAC name of 23-methoxy-17-(pyridine-3-carbonyl)-11,21-dioxa-5,14,17-triazatetracyclo[20.3.1.16,10.02,7]heptacosa-1(26),6,8,10(27),22,24-hexaene-4,15-dione (CID 137340415) is 23-methoxy-17-(pyridine-3-carbonyl)-11,21-dioxa-5,14,17-triazatetracyclo[20.3.1.16,10.02,7]heptacosa-1(26),6,8,10(27),22,24-hexaene-4,15-dione.

What is the SMILES notation for 23-methoxy-17-(pyridine-3-carbonyl)-11,21-dioxa-5,14,17-triazatetracyclo[20.3.1.16,10.02,7]heptacosa-1(26),6,8,10(27),22,24-hexaene-4,15-dione?

The canonical SMILES for 23-methoxy-17-(pyridine-3-carbonyl)-11,21-dioxa-5,14,17-triazatetracyclo[20.3.1.16,10.02,7]heptacosa-1(26),6,8,10(27),22,24-hexaene-4,15-dione is COc1ccc2cc1OCCCN(C(=O)c1cccnc1)CC(=O)NCCOc1ccc3c(c1)NC(=O)CC23.

What is the InChIKey of 23-methoxy-17-(pyridine-3-carbonyl)-11,21-dioxa-5,14,17-triazatetracyclo[20.3.1.16,10.02,7]heptacosa-1(26),6,8,10(27),22,24-hexaene-4,15-dione?

The InChIKey is UBAGIZIZXRRLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O6/c1-37-25-8-5-19-14-26(25)39-12-3-11-33(29(36)20-4-2-9-30-17-20)18-28(35)31-10-13-38-21-6-7-22-23(19)16-27(34)32-24(22)15-21/h2,4-9,14-15,17,23H,3,10-13,16,18H2,1H3,(H,31,35)(H,32,34).

What are the key properties of 23-methoxy-17-(pyridine-3-carbonyl)-11,21-dioxa-5,14,17-triazatetracyclo[20.3.1.16,10.02,7]heptacosa-1(26),6,8,10(27),22,24-hexaene-4,15-dione?

23-methoxy-17-(pyridine-3-carbonyl)-11,21-dioxa-5,14,17-triazatetracyclo[20.3.1.16,10.02,7]heptacosa-1(26),6,8,10(27),22,24-hexaene-4,15-dione has a molecular weight of 530.58 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 23-methoxy-17-(pyridine-3-carbonyl)-11,21-dioxa-5,14,17-triazatetracyclo[20.3.1.16,10.02,7]heptacosa-1(26),6,8,10(27),22,24-hexaene-4,15-dione is sourced from PubChem (CID 137340415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).