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

C37H39N3O7S — CID 70164998

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

4-[4-[(2S)-2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-hydroxypropyl]phenoxy]-N-ethylsulfonylquinoline-7-carboxamide (PubChem CID 70164998) has the molecular formula C37H39N3O7S and a molecular weight of 669.80 g/mol. Its IUPAC name is 4-[4-[(2S)-2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-hydroxypropyl]phenoxy]-N-ethylsulfonylquinoline-7-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[(2S)-2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-hydroxypropyl]phenoxy]-N-ethylsulfonylquinoline-7-carboxamide
• PubChem CID: 70164998
• Molecular Formula: C37H39N3O7S
• Molecular Weight: 669.80 g/mol
• Exact Mass: 669.25
• IUPAC Name: 4-[4-[(2S)-2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-hydroxypropyl]phenoxy]-N-ethylsulfonylquinoline-7-carboxamide
• SMILES: CCS(=O)(=O)NC(=O)c1ccc2c(Oc3ccc(C[C@@H](CO)N(Cc4ccccc4)C[C@H](O)COc4ccccc4)cc3)ccnc2c1
• InChI: InChI=1S/C37H39N3O7S/c1-2-48(44,45)39-37(43)29-15-18-34-35(22-29)38-20-19-36(34)47-33-16-13-27(14-17-33)21-30(25-41)40(23-28-9-5-3-6-10-28)24-31(42)26-46-32-11-7-4-8-12-32/h3-20,22,30-31,41-42H,2,21,23-26H2,1H3,(H,39,43)/t30-,31-/m0/s1
• InChIKey: HAWSMMVLYWMMJR-CONSDPRKSA-N
• XLogP: 4.95
• TPSA: 138.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.80
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[4-[(2S)-2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-hydroxypropyl]phenoxy]-N-ethylsulfonylquinoline-7-carboxamide (CID 70164998) is 4-[4-[(2S)-2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-hydroxypropyl]phenoxy]-N-ethylsulfonylquinoline-7-carboxamide.

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

The canonical SMILES for 4-[4-[(2S)-2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-hydroxypropyl]phenoxy]-N-ethylsulfonylquinoline-7-carboxamide is CCS(=O)(=O)NC(=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-ethylsulfonylquinoline-7-carboxamide?

The InChIKey is HAWSMMVLYWMMJR-CONSDPRKSA-N. The full InChI is InChI=1S/C37H39N3O7S/c1-2-48(44,45)39-37(43)29-15-18-34-35(22-29)38-20-19-36(34)47-33-16-13-27(14-17-33)21-30(25-41)40(23-28-9-5-3-6-10-28)24-31(42)26-46-32-11-7-4-8-12-32/h3-20,22,30-31,41-42H,2,21,23-26H2,1H3,(H,39,43)/t30-,31-/m0/s1.

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

4-[4-[(2S)-2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-hydroxypropyl]phenoxy]-N-ethylsulfonylquinoline-7-carboxamide has a molecular weight of 669.80 g/mol, XLogP of 4.95, 16 rotatable bonds, 3 hydrogen bond donors, and 9 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-ethylsulfonylquinoline-7-carboxamide is sourced from PubChem (CID 70164998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).