methyl 3-[[(4R)-4-(2-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate

C22H22N4O4 — CID 29147324

About methyl 3-[[(4R)-4-(2-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate

methyl 3-[[(4R)-4-(2-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate (PubChem CID 29147324) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is methyl 3-[[(4R)-4-(2-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[(4R)-4-(2-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
• PubChem CID: 29147324
• Molecular Formula: C22H22N4O4
• Molecular Weight: 406.44 g/mol
• Exact Mass: 406.16
• IUPAC Name: methyl 3-[[(4R)-4-(2-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
• SMILES: COC(=O)c1cccc(NC(=O)N2CCc3[nH]cnc3[C@H]2c2ccccc2OC)c1
• InChI: InChI=1S/C22H22N4O4/c1-29-18-9-4-3-8-16(18)20-19-17(23-13-24-19)10-11-26(20)22(28)25-15-7-5-6-14(12-15)21(27)30-2/h3-9,12-13,20H,10-11H2,1-2H3,(H,23,24)(H,25,28)/t20-/m1/s1
• InChIKey: JYFUZLNSYALOBA-HXUWFJFHSA-N
• XLogP: 3.38
• TPSA: 96.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.44
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(4R)-4-(2-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate?

The IUPAC name of methyl 3-[[(4R)-4-(2-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate (CID 29147324) is methyl 3-[[(4R)-4-(2-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate.

What is the SMILES notation for methyl 3-[[(4R)-4-(2-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate?

The canonical SMILES for methyl 3-[[(4R)-4-(2-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)N2CCc3[nH]cnc3[C@H]2c2ccccc2OC)c1.

What is the InChIKey of methyl 3-[[(4R)-4-(2-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate?

The InChIKey is JYFUZLNSYALOBA-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-29-18-9-4-3-8-16(18)20-19-17(23-13-24-19)10-11-26(20)22(28)25-15-7-5-6-14(12-15)21(27)30-2/h3-9,12-13,20H,10-11H2,1-2H3,(H,23,24)(H,25,28)/t20-/m1/s1.

What are the key properties of methyl 3-[[(4R)-4-(2-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate?

methyl 3-[[(4R)-4-(2-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate has a molecular weight of 406.44 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(4R)-4-(2-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 29147324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).