5-[(1R)-2-[[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

C40H48N4O6 — CID 25016789

IUPAC5-[(1R)-2-[[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
SMILESCN(CCCOc1cccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)CCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1
InChIInChI=1S/C40H48N4O6/c1-44(22-20-32-26-42-39(50-32)40(48,29-11-4-2-5-12-29)30-13-6-3-7-14-30)21-9-23-49-31-15-8-10-28(24-31)25-41-27-36(46)33-16-18-35(45)38-34(33)17-19-37(47)43-38/h2,4-5,8,10-12,15-19,24,26,30,36,41,45-46,48H,3,6-7,9,13-14,20-23,25,27H2,1H3,(H,43,47)/t36-,40-/m0/s1
InChIKeyWQQJLUFSEGOFDO-PUAPYOPTSA-N
MW680.85 g/mol
LogP5.80
Rot. Bonds16

About 5-[(1R)-2-[[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

5-[(1R)-2-[[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (PubChem CID 25016789) has the molecular formula C40H48N4O6 and a molecular weight of 680.85 g/mol. Its IUPAC name is 5-[(1R)-2-[[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[(1R)-2-[[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
PubChem CID25016789
Molecular FormulaC40H48N4O6
Molecular Weight680.85 g/mol
Exact Mass680.36
IUPAC Name5-[(1R)-2-[[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
SMILESCN(CCCOc1cccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)CCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1
InChIInChI=1S/C40H48N4O6/c1-44(22-20-32-26-42-39(50-32)40(48,29-11-4-2-5-12-29)30-13-6-3-7-14-30)21-9-23-49-31-15-8-10-28(24-31)25-41-27-36(46)33-16-18-35(45)38-34(33)17-19-37(47)43-38/h2,4-5,8,10-12,15-19,24,26,30,36,41,45-46,48H,3,6-7,9,13-14,20-23,25,27H2,1H3,(H,43,47)/t36-,40-/m0/s1
InChIKeyWQQJLUFSEGOFDO-PUAPYOPTSA-N
XLogP5.80
TPSA144.08 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.85
LogP ≤ 55.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[(1R)-2-[[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-[[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The IUPAC name of 5-[(1R)-2-[[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (CID 25016789) is 5-[(1R)-2-[[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.
What is the SMILES notation for 5-[(1R)-2-[[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The canonical SMILES for 5-[(1R)-2-[[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is CN(CCCOc1cccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)CCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.
What is the InChIKey of 5-[(1R)-2-[[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The InChIKey is WQQJLUFSEGOFDO-PUAPYOPTSA-N. The full InChI is InChI=1S/C40H48N4O6/c1-44(22-20-32-26-42-39(50-32)40(48,29-11-4-2-5-12-29)30-13-6-3-7-14-30)21-9-23-49-31-15-8-10-28(24-31)25-41-27-36(46)33-16-18-35(45)38-34(33)17-19-37(47)43-38/h2,4-5,8,10-12,15-19,24,26,30,36,41,45-46,48H,3,6-7,9,13-14,20-23,25,27H2,1H3,(H,43,47)/t36-,40-/m0/s1.
What are the key properties of 5-[(1R)-2-[[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
5-[(1R)-2-[[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one has a molecular weight of 680.85 g/mol, XLogP of 5.80, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-2-[[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is sourced from PubChem (CID 25016789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).