10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxamide

C24H30N8O5 — CID 122400382

About 10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxamide

10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxamide (PubChem CID 122400382) has the molecular formula C24H30N8O5 and a molecular weight of 510.56 g/mol. Its IUPAC name is 10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxamide.

Molecular Properties

• Compound Name: 10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxamide
• PubChem CID: 122400382
• Molecular Formula: C24H30N8O5
• Molecular Weight: 510.56 g/mol
• Exact Mass: 510.23
• IUPAC Name: 10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxamide
• SMILES: NC(=O)N1CCN(Cc2ccc3c(=O)c4ccccc4oc3n2)CCN(C(N)=O)CCN(C(N)=O)CC1
• InChI: InChI=1S/C24H30N8O5/c25-22(34)30-9-7-29(8-10-31(23(26)35)12-14-32(13-11-30)24(27)36)15-16-5-6-18-20(33)17-3-1-2-4-19(17)37-21(18)28-16/h1-6H,7-15H2,(H2,25,34)(H2,26,35)(H2,27,36)
• InChIKey: JUNAOXIZFBSTSA-UHFFFAOYSA-N
• XLogP: 0.30
• TPSA: 185.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.56
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxamide?

The IUPAC name of 10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxamide (CID 122400382) is 10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxamide.

What is the SMILES notation for 10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxamide?

The canonical SMILES for 10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxamide is NC(=O)N1CCN(Cc2ccc3c(=O)c4ccccc4oc3n2)CCN(C(N)=O)CCN(C(N)=O)CC1.

What is the InChIKey of 10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxamide?

The InChIKey is JUNAOXIZFBSTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O5/c25-22(34)30-9-7-29(8-10-31(23(26)35)12-14-32(13-11-30)24(27)36)15-16-5-6-18-20(33)17-3-1-2-4-19(17)37-21(18)28-16/h1-6H,7-15H2,(H2,25,34)(H2,26,35)(H2,27,36).

What are the key properties of 10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxamide?

10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxamide has a molecular weight of 510.56 g/mol, XLogP of 0.30, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxamide is sourced from PubChem (CID 122400382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).