4-[4-[(2S)-2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-hydroxypropyl]phenoxy]-N,N-dimethylquinoline-8-carboxamide

C37H39N3O5 — CID 70162595

About 4-[4-[(2S)-2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-hydroxypropyl]phenoxy]-N,N-dimethylquinoline-8-carboxamide

4-[4-[(2S)-2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-hydroxypropyl]phenoxy]-N,N-dimethylquinoline-8-carboxamide (PubChem CID 70162595) has the molecular formula C37H39N3O5 and a molecular weight of 605.74 g/mol. Its IUPAC name is 4-[4-[(2S)-2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-hydroxypropyl]phenoxy]-N,N-dimethylquinoline-8-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[(2S)-2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-hydroxypropyl]phenoxy]-N,N-dimethylquinoline-8-carboxamide
• PubChem CID: 70162595
• Molecular Formula: C37H39N3O5
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.29
• IUPAC Name: 4-[4-[(2S)-2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-hydroxypropyl]phenoxy]-N,N-dimethylquinoline-8-carboxamide
• SMILES: CN(C)C(=O)c1cccc2c(Oc3ccc(C[C@@H](CO)N(Cc4ccccc4)C[C@H](O)COc4ccccc4)cc3)ccnc12
• InChI: InChI=1S/C37H39N3O5/c1-39(2)37(43)34-15-9-14-33-35(20-21-38-36(33)34)45-32-18-16-27(17-19-32)22-29(25-41)40(23-28-10-5-3-6-11-28)24-30(42)26-44-31-12-7-4-8-13-31/h3-21,29-30,41-42H,22-26H2,1-2H3/t29-,30-/m0/s1
• InChIKey: ZOFZEDFXDXNDBJ-KYJUHHDHSA-N
• XLogP: 5.57
• TPSA: 95.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-hydroxypropyl]phenoxy]-N,N-dimethylquinoline-8-carboxamide?

The IUPAC name of 4-[4-[(2S)-2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-hydroxypropyl]phenoxy]-N,N-dimethylquinoline-8-carboxamide (CID 70162595) is 4-[4-[(2S)-2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-hydroxypropyl]phenoxy]-N,N-dimethylquinoline-8-carboxamide.

What is the SMILES notation for 4-[4-[(2S)-2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-hydroxypropyl]phenoxy]-N,N-dimethylquinoline-8-carboxamide?

The canonical SMILES for 4-[4-[(2S)-2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-hydroxypropyl]phenoxy]-N,N-dimethylquinoline-8-carboxamide is CN(C)C(=O)c1cccc2c(Oc3ccc(C[C@@H](CO)N(Cc4ccccc4)C[C@H](O)COc4ccccc4)cc3)ccnc12.

What is the InChIKey of 4-[4-[(2S)-2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-hydroxypropyl]phenoxy]-N,N-dimethylquinoline-8-carboxamide?

The InChIKey is ZOFZEDFXDXNDBJ-KYJUHHDHSA-N. The full InChI is InChI=1S/C37H39N3O5/c1-39(2)37(43)34-15-9-14-33-35(20-21-38-36(33)34)45-32-18-16-27(17-19-32)22-29(25-41)40(23-28-10-5-3-6-11-28)24-30(42)26-44-31-12-7-4-8-13-31/h3-21,29-30,41-42H,22-26H2,1-2H3/t29-,30-/m0/s1.

What are the key properties of 4-[4-[(2S)-2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-hydroxypropyl]phenoxy]-N,N-dimethylquinoline-8-carboxamide?

4-[4-[(2S)-2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-hydroxypropyl]phenoxy]-N,N-dimethylquinoline-8-carboxamide has a molecular weight of 605.74 g/mol, XLogP of 5.57, 14 rotatable bonds, 2 hydrogen bond donors, and 7 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,N-dimethylquinoline-8-carboxamide is sourced from PubChem (CID 70162595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).