3-chloro-N-[(2S)-1-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-4-phenylmethoxybutan-2-yl]-4-propan-2-yloxybenzamide

C35H36ClN3O3 — CID 58001938

About 3-chloro-N-[(2S)-1-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-4-phenylmethoxybutan-2-yl]-4-propan-2-yloxybenzamide

3-chloro-N-[(2S)-1-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-4-phenylmethoxybutan-2-yl]-4-propan-2-yloxybenzamide (PubChem CID 58001938) has the molecular formula C35H36ClN3O3 and a molecular weight of 582.14 g/mol. Its IUPAC name is 3-chloro-N-[(2S)-1-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-4-phenylmethoxybutan-2-yl]-4-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(2S)-1-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-4-phenylmethoxybutan-2-yl]-4-propan-2-yloxybenzamide
• PubChem CID: 58001938
• Molecular Formula: C35H36ClN3O3
• Molecular Weight: 582.14 g/mol
• Exact Mass: 581.24
• IUPAC Name: 3-chloro-N-[(2S)-1-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-4-phenylmethoxybutan-2-yl]-4-propan-2-yloxybenzamide
• SMILES: Cc1cccn2cc(-c3ccc(C[C@@H](CCOCc4ccccc4)NC(=O)c4ccc(OC(C)C)c(Cl)c4)cc3)nc12
• InChI: InChI=1S/C35H36ClN3O3/c1-24(2)42-33-16-15-29(21-31(33)36)35(40)37-30(17-19-41-23-27-9-5-4-6-10-27)20-26-11-13-28(14-12-26)32-22-39-18-7-8-25(3)34(39)38-32/h4-16,18,21-22,24,30H,17,19-20,23H2,1-3H3,(H,37,40)/t30-/m1/s1
• InChIKey: XUECUHMVFKBXSS-SSEXGKCCSA-N
• XLogP: 7.70
• TPSA: 64.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.14
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2S)-1-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-4-phenylmethoxybutan-2-yl]-4-propan-2-yloxybenzamide?

The IUPAC name of 3-chloro-N-[(2S)-1-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-4-phenylmethoxybutan-2-yl]-4-propan-2-yloxybenzamide (CID 58001938) is 3-chloro-N-[(2S)-1-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-4-phenylmethoxybutan-2-yl]-4-propan-2-yloxybenzamide.

What is the SMILES notation for 3-chloro-N-[(2S)-1-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-4-phenylmethoxybutan-2-yl]-4-propan-2-yloxybenzamide?

The canonical SMILES for 3-chloro-N-[(2S)-1-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-4-phenylmethoxybutan-2-yl]-4-propan-2-yloxybenzamide is Cc1cccn2cc(-c3ccc(C[C@@H](CCOCc4ccccc4)NC(=O)c4ccc(OC(C)C)c(Cl)c4)cc3)nc12.

What is the InChIKey of 3-chloro-N-[(2S)-1-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-4-phenylmethoxybutan-2-yl]-4-propan-2-yloxybenzamide?

The InChIKey is XUECUHMVFKBXSS-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H36ClN3O3/c1-24(2)42-33-16-15-29(21-31(33)36)35(40)37-30(17-19-41-23-27-9-5-4-6-10-27)20-26-11-13-28(14-12-26)32-22-39-18-7-8-25(3)34(39)38-32/h4-16,18,21-22,24,30H,17,19-20,23H2,1-3H3,(H,37,40)/t30-/m1/s1.

What are the key properties of 3-chloro-N-[(2S)-1-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-4-phenylmethoxybutan-2-yl]-4-propan-2-yloxybenzamide?

3-chloro-N-[(2S)-1-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-4-phenylmethoxybutan-2-yl]-4-propan-2-yloxybenzamide has a molecular weight of 582.14 g/mol, XLogP of 7.70, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(2S)-1-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-4-phenylmethoxybutan-2-yl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 58001938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).