8-hydroxy-5-[(1R)-1-hydroxy-2-[10-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]decylamino]ethyl]-1H-quinolin-2-one

C39H48N4O5 — CID 24811885

IUPAC8-hydroxy-5-[(1R)-1-hydroxy-2-[10-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]decylamino]ethyl]-1H-quinolin-2-one
SMILESCN(CCCCCCCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)Cc1cnc(C(O)(c2ccccc2)c2ccccc2)o1
InChIInChI=1S/C39H48N4O5/c1-43(28-31-26-41-38(48-31)39(47,29-16-10-8-11-17-29)30-18-12-9-13-19-30)25-15-7-5-3-2-4-6-14-24-40-27-35(45)32-20-22-34(44)37-33(32)21-23-36(46)42-37/h8-13,16-23,26,35,40,44-45,47H,2-7,14-15,24-25,27-28H2,1H3,(H,42,46)/t35-/m0/s1
InChIKeyUUNLYYHFMJHTER-DHUJRADRSA-N
MW652.84 g/mol
LogP6.38
Rot. Bonds19

About 8-hydroxy-5-[(1R)-1-hydroxy-2-[10-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]decylamino]ethyl]-1H-quinolin-2-one

8-hydroxy-5-[(1R)-1-hydroxy-2-[10-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]decylamino]ethyl]-1H-quinolin-2-one (PubChem CID 24811885) has the molecular formula C39H48N4O5 and a molecular weight of 652.84 g/mol. Its IUPAC name is 8-hydroxy-5-[(1R)-1-hydroxy-2-[10-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]decylamino]ethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name8-hydroxy-5-[(1R)-1-hydroxy-2-[10-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]decylamino]ethyl]-1H-quinolin-2-one
PubChem CID24811885
Molecular FormulaC39H48N4O5
Molecular Weight652.84 g/mol
Exact Mass652.36
IUPAC Name8-hydroxy-5-[(1R)-1-hydroxy-2-[10-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]decylamino]ethyl]-1H-quinolin-2-one
SMILESCN(CCCCCCCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)Cc1cnc(C(O)(c2ccccc2)c2ccccc2)o1
InChIInChI=1S/C39H48N4O5/c1-43(28-31-26-41-38(48-31)39(47,29-16-10-8-11-17-29)30-18-12-9-13-19-30)25-15-7-5-3-2-4-6-14-24-40-27-35(45)32-20-22-34(44)37-33(32)21-23-36(46)42-37/h8-13,16-23,26,35,40,44-45,47H,2-7,14-15,24-25,27-28H2,1H3,(H,42,46)/t35-/m0/s1
InChIKeyUUNLYYHFMJHTER-DHUJRADRSA-N
XLogP6.38
TPSA134.85 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.84
LogP ≤ 56.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-5-[(1R)-1-hydroxy-2-[10-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]decylamino]ethyl]-1H-quinolin-2-one?
The IUPAC name of 8-hydroxy-5-[(1R)-1-hydroxy-2-[10-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]decylamino]ethyl]-1H-quinolin-2-one (CID 24811885) is 8-hydroxy-5-[(1R)-1-hydroxy-2-[10-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]decylamino]ethyl]-1H-quinolin-2-one.
What is the SMILES notation for 8-hydroxy-5-[(1R)-1-hydroxy-2-[10-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]decylamino]ethyl]-1H-quinolin-2-one?
The canonical SMILES for 8-hydroxy-5-[(1R)-1-hydroxy-2-[10-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]decylamino]ethyl]-1H-quinolin-2-one is CN(CCCCCCCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)Cc1cnc(C(O)(c2ccccc2)c2ccccc2)o1.
What is the InChIKey of 8-hydroxy-5-[(1R)-1-hydroxy-2-[10-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]decylamino]ethyl]-1H-quinolin-2-one?
The InChIKey is UUNLYYHFMJHTER-DHUJRADRSA-N. The full InChI is InChI=1S/C39H48N4O5/c1-43(28-31-26-41-38(48-31)39(47,29-16-10-8-11-17-29)30-18-12-9-13-19-30)25-15-7-5-3-2-4-6-14-24-40-27-35(45)32-20-22-34(44)37-33(32)21-23-36(46)42-37/h8-13,16-23,26,35,40,44-45,47H,2-7,14-15,24-25,27-28H2,1H3,(H,42,46)/t35-/m0/s1.
What are the key properties of 8-hydroxy-5-[(1R)-1-hydroxy-2-[10-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]decylamino]ethyl]-1H-quinolin-2-one?
8-hydroxy-5-[(1R)-1-hydroxy-2-[10-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]decylamino]ethyl]-1H-quinolin-2-one has a molecular weight of 652.84 g/mol, XLogP of 6.38, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-5-[(1R)-1-hydroxy-2-[10-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]decylamino]ethyl]-1H-quinolin-2-one is sourced from PubChem (CID 24811885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).