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

C21H19ClN4O3 — CID 29130773

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

methyl 4-[[(4R)-4-(3-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate (PubChem CID 29130773) has the molecular formula C21H19ClN4O3 and a molecular weight of 410.86 g/mol. Its IUPAC name is methyl 4-[[(4R)-4-(3-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(4R)-4-(3-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
• PubChem CID: 29130773
• Molecular Formula: C21H19ClN4O3
• Molecular Weight: 410.86 g/mol
• Exact Mass: 410.11
• IUPAC Name: methyl 4-[[(4R)-4-(3-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)N2CCc3[nH]cnc3[C@H]2c2cccc(Cl)c2)cc1
• InChI: InChI=1S/C21H19ClN4O3/c1-29-20(27)13-5-7-16(8-6-13)25-21(28)26-10-9-17-18(24-12-23-17)19(26)14-3-2-4-15(22)11-14/h2-8,11-12,19H,9-10H2,1H3,(H,23,24)(H,25,28)/t19-/m1/s1
• InChIKey: JXVNLSKGLNCNCW-LJQANCHMSA-N
• XLogP: 4.03
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.86
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of methyl 4-[[(4R)-4-(3-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate (CID 29130773) is methyl 4-[[(4R)-4-(3-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate.

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

The canonical SMILES for methyl 4-[[(4R)-4-(3-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)N2CCc3[nH]cnc3[C@H]2c2cccc(Cl)c2)cc1.

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

The InChIKey is JXVNLSKGLNCNCW-LJQANCHMSA-N. The full InChI is InChI=1S/C21H19ClN4O3/c1-29-20(27)13-5-7-16(8-6-13)25-21(28)26-10-9-17-18(24-12-23-17)19(26)14-3-2-4-15(22)11-14/h2-8,11-12,19H,9-10H2,1H3,(H,23,24)(H,25,28)/t19-/m1/s1.

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

methyl 4-[[(4R)-4-(3-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate has a molecular weight of 410.86 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(4R)-4-(3-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 29130773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).