4-[[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoic acid

C21H20N4O4 — CID 51974744

About 4-[[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoic acid

4-[[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoic acid (PubChem CID 51974744) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 4-[[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoic acid
• PubChem CID: 51974744
• Molecular Formula: C21H20N4O4
• Molecular Weight: 392.42 g/mol
• Exact Mass: 392.15
• IUPAC Name: 4-[[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoic acid
• SMILES: COc1ccc([C@H]2c3nc[nH]c3CCN2C(=O)Nc2ccc(C(=O)O)cc2)cc1
• InChI: InChI=1S/C21H20N4O4/c1-29-16-8-4-13(5-9-16)19-18-17(22-12-23-18)10-11-25(19)21(28)24-15-6-2-14(3-7-15)20(26)27/h2-9,12,19H,10-11H2,1H3,(H,22,23)(H,24,28)(H,26,27)/t19-/m0/s1
• InChIKey: UIYYITPAOAQXEA-IBGZPJMESA-N
• XLogP: 3.30
• TPSA: 107.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.42
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoic acid?

The IUPAC name of 4-[[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoic acid (CID 51974744) is 4-[[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoic acid.

What is the SMILES notation for 4-[[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoic acid?

The canonical SMILES for 4-[[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoic acid is COc1ccc([C@H]2c3nc[nH]c3CCN2C(=O)Nc2ccc(C(=O)O)cc2)cc1.

What is the InChIKey of 4-[[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoic acid?

The InChIKey is UIYYITPAOAQXEA-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20N4O4/c1-29-16-8-4-13(5-9-16)19-18-17(22-12-23-18)10-11-25(19)21(28)24-15-6-2-14(3-7-15)20(26)27/h2-9,12,19H,10-11H2,1H3,(H,22,23)(H,24,28)(H,26,27)/t19-/m0/s1.

What are the key properties of 4-[[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoic acid?

4-[[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoic acid has a molecular weight of 392.42 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 51974744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).