(3R)-3-amino-4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one

C33H38N6O2 — CID 56933234

About (3R)-3-amino-4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one

(3R)-3-amino-4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one (PubChem CID 56933234) has the molecular formula C33H38N6O2 and a molecular weight of 550.71 g/mol. Its IUPAC name is (3R)-3-amino-4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: (3R)-3-amino-4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
• PubChem CID: 56933234
• Molecular Formula: C33H38N6O2
• Molecular Weight: 550.71 g/mol
• Exact Mass: 550.31
• IUPAC Name: (3R)-3-amino-4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
• SMILES: COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4ccc5nccn5c4)cc3)C2)nc2ccccc21
• InChI: InChI=1S/C33H38N6O2/c1-41-19-5-17-39-30-8-3-2-7-29(30)36-33(39)27-6-4-16-38(23-27)32(40)21-28(34)20-24-9-11-25(12-10-24)26-13-14-31-35-15-18-37(31)22-26/h2-3,7-15,18,22,27-28H,4-6,16-17,19-21,23,34H2,1H3/t27-,28-/m1/s1
• InChIKey: RKVSNHYATAFPHJ-VSGBNLITSA-N
• XLogP: 5.05
• TPSA: 90.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.71
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one?

The IUPAC name of (3R)-3-amino-4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one (CID 56933234) is (3R)-3-amino-4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one.

What is the SMILES notation for (3R)-3-amino-4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one?

The canonical SMILES for (3R)-3-amino-4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one is COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4ccc5nccn5c4)cc3)C2)nc2ccccc21.

What is the InChIKey of (3R)-3-amino-4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one?

The InChIKey is RKVSNHYATAFPHJ-VSGBNLITSA-N. The full InChI is InChI=1S/C33H38N6O2/c1-41-19-5-17-39-30-8-3-2-7-29(30)36-33(39)27-6-4-16-38(23-27)32(40)21-28(34)20-24-9-11-25(12-10-24)26-13-14-31-35-15-18-37(31)22-26/h2-3,7-15,18,22,27-28H,4-6,16-17,19-21,23,34H2,1H3/t27-,28-/m1/s1.

What are the key properties of (3R)-3-amino-4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one?

(3R)-3-amino-4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one has a molecular weight of 550.71 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-4-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 56933234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).