6-[3-cyano-4-(3-methoxypyrrolidin-1-yl)phenyl]-1-[2-(3-methylpyrrolidin-1-yl)-1,3-benzoxazol-6-yl]-4-oxopyridine-3-carboxylic acid

C30H29N5O5 — CID 167277624

About 6-[3-cyano-4-(3-methoxypyrrolidin-1-yl)phenyl]-1-[2-(3-methylpyrrolidin-1-yl)-1,3-benzoxazol-6-yl]-4-oxopyridine-3-carboxylic acid

6-[3-cyano-4-(3-methoxypyrrolidin-1-yl)phenyl]-1-[2-(3-methylpyrrolidin-1-yl)-1,3-benzoxazol-6-yl]-4-oxopyridine-3-carboxylic acid (PubChem CID 167277624) has the molecular formula C30H29N5O5 and a molecular weight of 539.59 g/mol. Its IUPAC name is 6-[3-cyano-4-(3-methoxypyrrolidin-1-yl)phenyl]-1-[2-(3-methylpyrrolidin-1-yl)-1,3-benzoxazol-6-yl]-4-oxopyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-cyano-4-(3-methoxypyrrolidin-1-yl)phenyl]-1-[2-(3-methylpyrrolidin-1-yl)-1,3-benzoxazol-6-yl]-4-oxopyridine-3-carboxylic acid
• PubChem CID: 167277624
• Molecular Formula: C30H29N5O5
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.22
• IUPAC Name: 6-[3-cyano-4-(3-methoxypyrrolidin-1-yl)phenyl]-1-[2-(3-methylpyrrolidin-1-yl)-1,3-benzoxazol-6-yl]-4-oxopyridine-3-carboxylic acid
• SMILES: COC1CCN(c2ccc(-c3cc(=O)c(C(=O)O)cn3-c3ccc4nc(N5CCC(C)C5)oc4c3)cc2C#N)C1
• InChI: InChI=1S/C30H29N5O5/c1-18-7-9-34(15-18)30-32-24-5-4-21(12-28(24)40-30)35-17-23(29(37)38)27(36)13-26(35)19-3-6-25(20(11-19)14-31)33-10-8-22(16-33)39-2/h3-6,11-13,17-18,22H,7-10,15-16H2,1-2H3,(H,37,38)
• InChIKey: CNEWFHSKBCLTQX-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 124.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[3-cyano-4-(3-methoxypyrrolidin-1-yl)phenyl]-1-[2-(3-methylpyrrolidin-1-yl)-1,3-benzoxazol-6-yl]-4-oxopyridine-3-carboxylic acid?

The IUPAC name of 6-[3-cyano-4-(3-methoxypyrrolidin-1-yl)phenyl]-1-[2-(3-methylpyrrolidin-1-yl)-1,3-benzoxazol-6-yl]-4-oxopyridine-3-carboxylic acid (CID 167277624) is 6-[3-cyano-4-(3-methoxypyrrolidin-1-yl)phenyl]-1-[2-(3-methylpyrrolidin-1-yl)-1,3-benzoxazol-6-yl]-4-oxopyridine-3-carboxylic acid.

What is the SMILES notation for 6-[3-cyano-4-(3-methoxypyrrolidin-1-yl)phenyl]-1-[2-(3-methylpyrrolidin-1-yl)-1,3-benzoxazol-6-yl]-4-oxopyridine-3-carboxylic acid?

The canonical SMILES for 6-[3-cyano-4-(3-methoxypyrrolidin-1-yl)phenyl]-1-[2-(3-methylpyrrolidin-1-yl)-1,3-benzoxazol-6-yl]-4-oxopyridine-3-carboxylic acid is COC1CCN(c2ccc(-c3cc(=O)c(C(=O)O)cn3-c3ccc4nc(N5CCC(C)C5)oc4c3)cc2C#N)C1.

What is the InChIKey of 6-[3-cyano-4-(3-methoxypyrrolidin-1-yl)phenyl]-1-[2-(3-methylpyrrolidin-1-yl)-1,3-benzoxazol-6-yl]-4-oxopyridine-3-carboxylic acid?

The InChIKey is CNEWFHSKBCLTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O5/c1-18-7-9-34(15-18)30-32-24-5-4-21(12-28(24)40-30)35-17-23(29(37)38)27(36)13-26(35)19-3-6-25(20(11-19)14-31)33-10-8-22(16-33)39-2/h3-6,11-13,17-18,22H,7-10,15-16H2,1-2H3,(H,37,38).

What are the key properties of 6-[3-cyano-4-(3-methoxypyrrolidin-1-yl)phenyl]-1-[2-(3-methylpyrrolidin-1-yl)-1,3-benzoxazol-6-yl]-4-oxopyridine-3-carboxylic acid?

6-[3-cyano-4-(3-methoxypyrrolidin-1-yl)phenyl]-1-[2-(3-methylpyrrolidin-1-yl)-1,3-benzoxazol-6-yl]-4-oxopyridine-3-carboxylic acid has a molecular weight of 539.59 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-cyano-4-(3-methoxypyrrolidin-1-yl)phenyl]-1-[2-(3-methylpyrrolidin-1-yl)-1,3-benzoxazol-6-yl]-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 167277624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).