8-hydroxy-5-[(1R)-1-hydroxy-2-[9-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]nonylamino]ethyl]-1H-quinolin-2-one

C38H46N4O5 — CID 24811674

IUPAC8-hydroxy-5-[(1R)-1-hydroxy-2-[9-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]nonylamino]ethyl]-1H-quinolin-2-one
SMILESCN(CCCCCCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)Cc1cnc(C(O)(c2ccccc2)c2ccccc2)o1
InChIInChI=1S/C38H46N4O5/c1-42(27-30-25-40-37(47-30)38(46,28-15-9-7-10-16-28)29-17-11-8-12-18-29)24-14-6-4-2-3-5-13-23-39-26-34(44)31-19-21-33(43)36-32(31)20-22-35(45)41-36/h7-12,15-22,25,34,39,43-44,46H,2-6,13-14,23-24,26-27H2,1H3,(H,41,45)/t34-/m0/s1
InChIKeyRDSOZVSHGABBQC-UMSFTDKQSA-N
MW638.81 g/mol
LogP5.99
Rot. Bonds18

About 8-hydroxy-5-[(1R)-1-hydroxy-2-[9-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]nonylamino]ethyl]-1H-quinolin-2-one

8-hydroxy-5-[(1R)-1-hydroxy-2-[9-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]nonylamino]ethyl]-1H-quinolin-2-one (PubChem CID 24811674) has the molecular formula C38H46N4O5 and a molecular weight of 638.81 g/mol. Its IUPAC name is 8-hydroxy-5-[(1R)-1-hydroxy-2-[9-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]nonylamino]ethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name8-hydroxy-5-[(1R)-1-hydroxy-2-[9-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]nonylamino]ethyl]-1H-quinolin-2-one
PubChem CID24811674
Molecular FormulaC38H46N4O5
Molecular Weight638.81 g/mol
Exact Mass638.35
IUPAC Name8-hydroxy-5-[(1R)-1-hydroxy-2-[9-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]nonylamino]ethyl]-1H-quinolin-2-one
SMILESCN(CCCCCCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)Cc1cnc(C(O)(c2ccccc2)c2ccccc2)o1
InChIInChI=1S/C38H46N4O5/c1-42(27-30-25-40-37(47-30)38(46,28-15-9-7-10-16-28)29-17-11-8-12-18-29)24-14-6-4-2-3-5-13-23-39-26-34(44)31-19-21-33(43)36-32(31)20-22-35(45)41-36/h7-12,15-22,25,34,39,43-44,46H,2-6,13-14,23-24,26-27H2,1H3,(H,41,45)/t34-/m0/s1
InChIKeyRDSOZVSHGABBQC-UMSFTDKQSA-N
XLogP5.99
TPSA134.85 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.81
LogP ≤ 55.99
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-[9-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]nonylamino]ethyl]-1H-quinolin-2-one?
The IUPAC name of 8-hydroxy-5-[(1R)-1-hydroxy-2-[9-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]nonylamino]ethyl]-1H-quinolin-2-one (CID 24811674) is 8-hydroxy-5-[(1R)-1-hydroxy-2-[9-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]nonylamino]ethyl]-1H-quinolin-2-one.
What is the SMILES notation for 8-hydroxy-5-[(1R)-1-hydroxy-2-[9-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]nonylamino]ethyl]-1H-quinolin-2-one?
The canonical SMILES for 8-hydroxy-5-[(1R)-1-hydroxy-2-[9-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]nonylamino]ethyl]-1H-quinolin-2-one is CN(CCCCCCCCCNC[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-[9-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]nonylamino]ethyl]-1H-quinolin-2-one?
The InChIKey is RDSOZVSHGABBQC-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H46N4O5/c1-42(27-30-25-40-37(47-30)38(46,28-15-9-7-10-16-28)29-17-11-8-12-18-29)24-14-6-4-2-3-5-13-23-39-26-34(44)31-19-21-33(43)36-32(31)20-22-35(45)41-36/h7-12,15-22,25,34,39,43-44,46H,2-6,13-14,23-24,26-27H2,1H3,(H,41,45)/t34-/m0/s1.
What are the key properties of 8-hydroxy-5-[(1R)-1-hydroxy-2-[9-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]nonylamino]ethyl]-1H-quinolin-2-one?
8-hydroxy-5-[(1R)-1-hydroxy-2-[9-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]nonylamino]ethyl]-1H-quinolin-2-one has a molecular weight of 638.81 g/mol, XLogP of 5.99, 18 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-[9-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]nonylamino]ethyl]-1H-quinolin-2-one is sourced from PubChem (CID 24811674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).