4-[4-[2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N-propylquinoline-7-carboxamide

C37H39N3O4 — CID 70164525

About 4-[4-[2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N-propylquinoline-7-carboxamide

4-[4-[2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N-propylquinoline-7-carboxamide (PubChem CID 70164525) has the molecular formula C37H39N3O4 and a molecular weight of 589.74 g/mol. Its IUPAC name is 4-[4-[2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N-propylquinoline-7-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N-propylquinoline-7-carboxamide
• PubChem CID: 70164525
• Molecular Formula: C37H39N3O4
• Molecular Weight: 589.74 g/mol
• Exact Mass: 589.29
• IUPAC Name: 4-[4-[2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N-propylquinoline-7-carboxamide
• SMILES: CCCNC(=O)c1ccc2c(Oc3ccc(CCN(Cc4ccccc4)C[C@H](O)COc4ccccc4)cc3)ccnc2c1
• InChI: InChI=1S/C37H39N3O4/c1-2-21-39-37(42)30-15-18-34-35(24-30)38-22-19-36(34)44-33-16-13-28(14-17-33)20-23-40(25-29-9-5-3-6-10-29)26-31(41)27-43-32-11-7-4-8-12-32/h3-19,22,24,31,41H,2,20-21,23,25-27H2,1H3,(H,39,42)/t31-/m0/s1
• InChIKey: FXFAAVVGHYSMKI-HKBQPEDESA-N
• XLogP: 6.65
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.74
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[4-[2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N-propylquinoline-7-carboxamide (CID 70164525) is 4-[4-[2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N-propylquinoline-7-carboxamide.

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

The canonical SMILES for 4-[4-[2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N-propylquinoline-7-carboxamide is CCCNC(=O)c1ccc2c(Oc3ccc(CCN(Cc4ccccc4)C[C@H](O)COc4ccccc4)cc3)ccnc2c1.

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

The InChIKey is FXFAAVVGHYSMKI-HKBQPEDESA-N. The full InChI is InChI=1S/C37H39N3O4/c1-2-21-39-37(42)30-15-18-34-35(24-30)38-22-19-36(34)44-33-16-13-28(14-17-33)20-23-40(25-29-9-5-3-6-10-29)26-31(41)27-43-32-11-7-4-8-12-32/h3-19,22,24,31,41H,2,20-21,23,25-27H2,1H3,(H,39,42)/t31-/m0/s1.

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

4-[4-[2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N-propylquinoline-7-carboxamide has a molecular weight of 589.74 g/mol, XLogP of 6.65, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N-propylquinoline-7-carboxamide is sourced from PubChem (CID 70164525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).