2-(3H-benzimidazol-5-yl)-1-[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone

C22H21N5O2 — CID 92612204

About 2-(3H-benzimidazol-5-yl)-1-[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone

2-(3H-benzimidazol-5-yl)-1-[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone (PubChem CID 92612204) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-(3H-benzimidazol-5-yl)-1-[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-(3H-benzimidazol-5-yl)-1-[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone
• PubChem CID: 92612204
• Molecular Formula: C22H21N5O2
• Molecular Weight: 387.44 g/mol
• Exact Mass: 387.17
• IUPAC Name: 2-(3H-benzimidazol-5-yl)-1-[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone
• SMILES: COc1ccc([C@H]2c3nc[nH]c3CCN2C(=O)Cc2ccc3nc[nH]c3c2)cc1
• InChI: InChI=1S/C22H21N5O2/c1-29-16-5-3-15(4-6-16)22-21-18(24-13-26-21)8-9-27(22)20(28)11-14-2-7-17-19(10-14)25-12-23-17/h2-7,10,12-13,22H,8-9,11H2,1H3,(H,23,25)(H,24,26)/t22-/m0/s1
• InChIKey: PQTJGHYRSYQIGJ-QFIPXVFZSA-N
• XLogP: 3.01
• TPSA: 86.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.44
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(3H-benzimidazol-5-yl)-1-[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone?

The IUPAC name of 2-(3H-benzimidazol-5-yl)-1-[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone (CID 92612204) is 2-(3H-benzimidazol-5-yl)-1-[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 2-(3H-benzimidazol-5-yl)-1-[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone?

The canonical SMILES for 2-(3H-benzimidazol-5-yl)-1-[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone is COc1ccc([C@H]2c3nc[nH]c3CCN2C(=O)Cc2ccc3nc[nH]c3c2)cc1.

What is the InChIKey of 2-(3H-benzimidazol-5-yl)-1-[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone?

The InChIKey is PQTJGHYRSYQIGJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-29-16-5-3-15(4-6-16)22-21-18(24-13-26-21)8-9-27(22)20(28)11-14-2-7-17-19(10-14)25-12-23-17/h2-7,10,12-13,22H,8-9,11H2,1H3,(H,23,25)(H,24,26)/t22-/m0/s1.

What are the key properties of 2-(3H-benzimidazol-5-yl)-1-[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone?

2-(3H-benzimidazol-5-yl)-1-[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone has a molecular weight of 387.44 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-benzimidazol-5-yl)-1-[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 92612204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).