3-amino-5-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]imidazole-4-carboxylic acid

C27H32N6O6 — CID 175078408

About 3-amino-5-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]imidazole-4-carboxylic acid

3-amino-5-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]imidazole-4-carboxylic acid (PubChem CID 175078408) has the molecular formula C27H32N6O6 and a molecular weight of 536.59 g/mol. Its IUPAC name is 3-amino-5-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]imidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-amino-5-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]imidazole-4-carboxylic acid
• PubChem CID: 175078408
• Molecular Formula: C27H32N6O6
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.24
• IUPAC Name: 3-amino-5-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]imidazole-4-carboxylic acid
• SMILES: COc1ccnc(NC(=O)c2ccc(-c3nc(C4CCCCN4C(=O)OC(C)(C)C)n(N)c3C(=O)O)cc2)c1
• InChI: InChI=1S/C27H32N6O6/c1-27(2,3)39-26(37)32-14-6-5-7-19(32)23-31-21(22(25(35)36)33(23)28)16-8-10-17(11-9-16)24(34)30-20-15-18(38-4)12-13-29-20/h8-13,15,19H,5-7,14,28H2,1-4H3,(H,35,36)(H,29,30,34)
• InChIKey: BDPSNCFYKBWJAX-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 161.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]imidazole-4-carboxylic acid?

The IUPAC name of 3-amino-5-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]imidazole-4-carboxylic acid (CID 175078408) is 3-amino-5-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]imidazole-4-carboxylic acid.

What is the SMILES notation for 3-amino-5-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]imidazole-4-carboxylic acid?

The canonical SMILES for 3-amino-5-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]imidazole-4-carboxylic acid is COc1ccnc(NC(=O)c2ccc(-c3nc(C4CCCCN4C(=O)OC(C)(C)C)n(N)c3C(=O)O)cc2)c1.

What is the InChIKey of 3-amino-5-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]imidazole-4-carboxylic acid?

The InChIKey is BDPSNCFYKBWJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O6/c1-27(2,3)39-26(37)32-14-6-5-7-19(32)23-31-21(22(25(35)36)33(23)28)16-8-10-17(11-9-16)24(34)30-20-15-18(38-4)12-13-29-20/h8-13,15,19H,5-7,14,28H2,1-4H3,(H,35,36)(H,29,30,34).

What are the key properties of 3-amino-5-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]imidazole-4-carboxylic acid?

3-amino-5-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]imidazole-4-carboxylic acid has a molecular weight of 536.59 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]imidazole-4-carboxylic acid is sourced from PubChem (CID 175078408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).