methyl 4-[[(4S)-4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate

C20H19N5O3 — CID 39378080

About methyl 4-[[(4S)-4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate

methyl 4-[[(4S)-4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate (PubChem CID 39378080) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is methyl 4-[[(4S)-4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(4S)-4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
• PubChem CID: 39378080
• Molecular Formula: C20H19N5O3
• Molecular Weight: 377.40 g/mol
• Exact Mass: 377.15
• IUPAC Name: methyl 4-[[(4S)-4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)N2CCc3[nH]cnc3[C@@H]2c2ccncc2)cc1
• InChI: InChI=1S/C20H19N5O3/c1-28-19(26)14-2-4-15(5-3-14)24-20(27)25-11-8-16-17(23-12-22-16)18(25)13-6-9-21-10-7-13/h2-7,9-10,12,18H,8,11H2,1H3,(H,22,23)(H,24,27)/t18-/m0/s1
• InChIKey: SVXYWNZBQBHTTH-SFHVURJKSA-N
• XLogP: 2.77
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.40
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl 4-[[(4S)-4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate (CID 39378080) is methyl 4-[[(4S)-4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate.

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

The canonical SMILES for methyl 4-[[(4S)-4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)N2CCc3[nH]cnc3[C@@H]2c2ccncc2)cc1.

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

The InChIKey is SVXYWNZBQBHTTH-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19N5O3/c1-28-19(26)14-2-4-15(5-3-14)24-20(27)25-11-8-16-17(23-12-22-16)18(25)13-6-9-21-10-7-13/h2-7,9-10,12,18H,8,11H2,1H3,(H,22,23)(H,24,27)/t18-/m0/s1.

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

methyl 4-[[(4S)-4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate has a molecular weight of 377.40 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(4S)-4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 39378080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).