8-hydroxy-5-[(1R)-1-hydroxy-2-[[4-[2-[4-hydroxy-3-(3-phenyl-1-propan-2-ylazetidin-3-yl)phenyl]ethoxy]phenyl]methylamino]ethyl]-1H-quinolin-2-one

C38H41N3O5 — CID 54771056

About 8-hydroxy-5-[(1R)-1-hydroxy-2-[[4-[2-[4-hydroxy-3-(3-phenyl-1-propan-2-ylazetidin-3-yl)phenyl]ethoxy]phenyl]methylamino]ethyl]-1H-quinolin-2-one

8-hydroxy-5-[(1R)-1-hydroxy-2-[[4-[2-[4-hydroxy-3-(3-phenyl-1-propan-2-ylazetidin-3-yl)phenyl]ethoxy]phenyl]methylamino]ethyl]-1H-quinolin-2-one (PubChem CID 54771056) has the molecular formula C38H41N3O5 and a molecular weight of 619.76 g/mol. Its IUPAC name is 8-hydroxy-5-[(1R)-1-hydroxy-2-[[4-[2-[4-hydroxy-3-(3-phenyl-1-propan-2-ylazetidin-3-yl)phenyl]ethoxy]phenyl]methylamino]ethyl]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 8-hydroxy-5-[(1R)-1-hydroxy-2-[[4-[2-[4-hydroxy-3-(3-phenyl-1-propan-2-ylazetidin-3-yl)phenyl]ethoxy]phenyl]methylamino]ethyl]-1H-quinolin-2-one
• PubChem CID: 54771056
• Molecular Formula: C38H41N3O5
• Molecular Weight: 619.76 g/mol
• Exact Mass: 619.30
• IUPAC Name: 8-hydroxy-5-[(1R)-1-hydroxy-2-[[4-[2-[4-hydroxy-3-(3-phenyl-1-propan-2-ylazetidin-3-yl)phenyl]ethoxy]phenyl]methylamino]ethyl]-1H-quinolin-2-one
• SMILES: CC(C)N1CC(c2ccccc2)(c2cc(CCOc3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)ccc2O)C1
• InChI: InChI=1S/C38H41N3O5/c1-25(2)41-23-38(24-41,28-6-4-3-5-7-28)32-20-26(10-15-33(32)42)18-19-46-29-11-8-27(9-12-29)21-39-22-35(44)30-13-16-34(43)37-31(30)14-17-36(45)40-37/h3-17,20,25,35,39,42-44H,18-19,21-24H2,1-2H3,(H,40,45)/t35-/m0/s1
• InChIKey: MFVXQDWQVADOAP-DHUJRADRSA-N
• XLogP: 5.39
• TPSA: 118.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.76
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-5-[(1R)-1-hydroxy-2-[[4-[2-[4-hydroxy-3-(3-phenyl-1-propan-2-ylazetidin-3-yl)phenyl]ethoxy]phenyl]methylamino]ethyl]-1H-quinolin-2-one?

The IUPAC name of 8-hydroxy-5-[(1R)-1-hydroxy-2-[[4-[2-[4-hydroxy-3-(3-phenyl-1-propan-2-ylazetidin-3-yl)phenyl]ethoxy]phenyl]methylamino]ethyl]-1H-quinolin-2-one (CID 54771056) is 8-hydroxy-5-[(1R)-1-hydroxy-2-[[4-[2-[4-hydroxy-3-(3-phenyl-1-propan-2-ylazetidin-3-yl)phenyl]ethoxy]phenyl]methylamino]ethyl]-1H-quinolin-2-one.

What is the SMILES notation for 8-hydroxy-5-[(1R)-1-hydroxy-2-[[4-[2-[4-hydroxy-3-(3-phenyl-1-propan-2-ylazetidin-3-yl)phenyl]ethoxy]phenyl]methylamino]ethyl]-1H-quinolin-2-one?

The canonical SMILES for 8-hydroxy-5-[(1R)-1-hydroxy-2-[[4-[2-[4-hydroxy-3-(3-phenyl-1-propan-2-ylazetidin-3-yl)phenyl]ethoxy]phenyl]methylamino]ethyl]-1H-quinolin-2-one is CC(C)N1CC(c2ccccc2)(c2cc(CCOc3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)ccc2O)C1.

What is the InChIKey of 8-hydroxy-5-[(1R)-1-hydroxy-2-[[4-[2-[4-hydroxy-3-(3-phenyl-1-propan-2-ylazetidin-3-yl)phenyl]ethoxy]phenyl]methylamino]ethyl]-1H-quinolin-2-one?

The InChIKey is MFVXQDWQVADOAP-DHUJRADRSA-N. The full InChI is InChI=1S/C38H41N3O5/c1-25(2)41-23-38(24-41,28-6-4-3-5-7-28)32-20-26(10-15-33(32)42)18-19-46-29-11-8-27(9-12-29)21-39-22-35(44)30-13-16-34(43)37-31(30)14-17-36(45)40-37/h3-17,20,25,35,39,42-44H,18-19,21-24H2,1-2H3,(H,40,45)/t35-/m0/s1.

What are the key properties of 8-hydroxy-5-[(1R)-1-hydroxy-2-[[4-[2-[4-hydroxy-3-(3-phenyl-1-propan-2-ylazetidin-3-yl)phenyl]ethoxy]phenyl]methylamino]ethyl]-1H-quinolin-2-one?

8-hydroxy-5-[(1R)-1-hydroxy-2-[[4-[2-[4-hydroxy-3-(3-phenyl-1-propan-2-ylazetidin-3-yl)phenyl]ethoxy]phenyl]methylamino]ethyl]-1H-quinolin-2-one has a molecular weight of 619.76 g/mol, XLogP of 5.39, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-hydroxy-5-[(1R)-1-hydroxy-2-[[4-[2-[4-hydroxy-3-(3-phenyl-1-propan-2-ylazetidin-3-yl)phenyl]ethoxy]phenyl]methylamino]ethyl]-1H-quinolin-2-one is sourced from PubChem (CID 54771056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).