4-[4-[(2S)-2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-hydroxypropyl]phenoxy]-N-(2-methoxyethyl)quinoline-7-carboxamide

C38H41N3O6 — CID 70166280

About 4-[4-[(2S)-2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-hydroxypropyl]phenoxy]-N-(2-methoxyethyl)quinoline-7-carboxamide

4-[4-[(2S)-2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-hydroxypropyl]phenoxy]-N-(2-methoxyethyl)quinoline-7-carboxamide (PubChem CID 70166280) has the molecular formula C38H41N3O6 and a molecular weight of 635.76 g/mol. Its IUPAC name is 4-[4-[(2S)-2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-hydroxypropyl]phenoxy]-N-(2-methoxyethyl)quinoline-7-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[(2S)-2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-hydroxypropyl]phenoxy]-N-(2-methoxyethyl)quinoline-7-carboxamide
• PubChem CID: 70166280
• Molecular Formula: C38H41N3O6
• Molecular Weight: 635.76 g/mol
• Exact Mass: 635.30
• IUPAC Name: 4-[4-[(2S)-2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-hydroxypropyl]phenoxy]-N-(2-methoxyethyl)quinoline-7-carboxamide
• SMILES: COCCNC(=O)c1ccc2c(Oc3ccc(C[C@@H](CO)N(Cc4ccccc4)C[C@H](O)COc4ccccc4)cc3)ccnc2c1
• InChI: InChI=1S/C38H41N3O6/c1-45-21-20-40-38(44)30-14-17-35-36(23-30)39-19-18-37(35)47-34-15-12-28(13-16-34)22-31(26-42)41(24-29-8-4-2-5-9-29)25-32(43)27-46-33-10-6-3-7-11-33/h2-19,23,31-32,42-43H,20-22,24-27H2,1H3,(H,40,44)/t31-,32-/m0/s1
• InChIKey: AZTABGUYFLBTKI-ACHIHNKUSA-N
• XLogP: 5.25
• TPSA: 113.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.76
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-hydroxypropyl]phenoxy]-N-(2-methoxyethyl)quinoline-7-carboxamide?

The IUPAC name of 4-[4-[(2S)-2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-hydroxypropyl]phenoxy]-N-(2-methoxyethyl)quinoline-7-carboxamide (CID 70166280) is 4-[4-[(2S)-2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-hydroxypropyl]phenoxy]-N-(2-methoxyethyl)quinoline-7-carboxamide.

What is the SMILES notation for 4-[4-[(2S)-2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-hydroxypropyl]phenoxy]-N-(2-methoxyethyl)quinoline-7-carboxamide?

The canonical SMILES for 4-[4-[(2S)-2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-hydroxypropyl]phenoxy]-N-(2-methoxyethyl)quinoline-7-carboxamide is COCCNC(=O)c1ccc2c(Oc3ccc(C[C@@H](CO)N(Cc4ccccc4)C[C@H](O)COc4ccccc4)cc3)ccnc2c1.

What is the InChIKey of 4-[4-[(2S)-2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-hydroxypropyl]phenoxy]-N-(2-methoxyethyl)quinoline-7-carboxamide?

The InChIKey is AZTABGUYFLBTKI-ACHIHNKUSA-N. The full InChI is InChI=1S/C38H41N3O6/c1-45-21-20-40-38(44)30-14-17-35-36(23-30)39-19-18-37(35)47-34-15-12-28(13-16-34)22-31(26-42)41(24-29-8-4-2-5-9-29)25-32(43)27-46-33-10-6-3-7-11-33/h2-19,23,31-32,42-43H,20-22,24-27H2,1H3,(H,40,44)/t31-,32-/m0/s1.

What are the key properties of 4-[4-[(2S)-2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-hydroxypropyl]phenoxy]-N-(2-methoxyethyl)quinoline-7-carboxamide?

4-[4-[(2S)-2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-hydroxypropyl]phenoxy]-N-(2-methoxyethyl)quinoline-7-carboxamide has a molecular weight of 635.76 g/mol, XLogP of 5.25, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2S)-2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-hydroxypropyl]phenoxy]-N-(2-methoxyethyl)quinoline-7-carboxamide is sourced from PubChem (CID 70166280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).