tert-butyl 3-[(3aR,9bR)-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-5-propyl-9bH-[1,3]oxazolo[4,5-c]quinolin-3a-yl]propanoate

C29H36N2O6 — CID 23835402

IUPACtert-butyl 3-[(3aR,9bR)-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-5-propyl-9bH-[1,3]oxazolo[4,5-c]quinolin-3a-yl]propanoate
SMILESCCCN1C(=O)[C@]2(CCC(=O)OC(C)(C)C)N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccccc21
InChIInChI=1S/C29H36N2O6/c1-5-17-31-23-10-7-6-9-22(23)25-29(27(31)34,16-15-24(33)37-28(2,3)4)30-26(36-25)20-11-13-21(14-12-20)35-19-8-18-32/h6-7,9-14,25,32H,5,8,15-19H2,1-4H3/t25-,29-/m1/s1
InChIKeyIKQCOTFUMHTULF-VAVYLYDRSA-N
MW508.62 g/mol
LogP4.58
Rot. Bonds10

About tert-butyl 3-[(3aR,9bR)-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-5-propyl-9bH-[1,3]oxazolo[4,5-c]quinolin-3a-yl]propanoate

tert-butyl 3-[(3aR,9bR)-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-5-propyl-9bH-[1,3]oxazolo[4,5-c]quinolin-3a-yl]propanoate (PubChem CID 23835402) has the molecular formula C29H36N2O6 and a molecular weight of 508.62 g/mol. Its IUPAC name is tert-butyl 3-[(3aR,9bR)-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-5-propyl-9bH-[1,3]oxazolo[4,5-c]quinolin-3a-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(3aR,9bR)-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-5-propyl-9bH-[1,3]oxazolo[4,5-c]quinolin-3a-yl]propanoate
PubChem CID23835402
Molecular FormulaC29H36N2O6
Molecular Weight508.62 g/mol
Exact Mass508.26
IUPAC Nametert-butyl 3-[(3aR,9bR)-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-5-propyl-9bH-[1,3]oxazolo[4,5-c]quinolin-3a-yl]propanoate
SMILESCCCN1C(=O)[C@]2(CCC(=O)OC(C)(C)C)N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccccc21
InChIInChI=1S/C29H36N2O6/c1-5-17-31-23-10-7-6-9-22(23)25-29(27(31)34,16-15-24(33)37-28(2,3)4)30-26(36-25)20-11-13-21(14-12-20)35-19-8-18-32/h6-7,9-14,25,32H,5,8,15-19H2,1-4H3/t25-,29-/m1/s1
InChIKeyIKQCOTFUMHTULF-VAVYLYDRSA-N
XLogP4.58
TPSA97.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(3aS,9bS)-5-acetyl-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-9bH-[1,3]oxazolo[4,5-c]quinolin-3a-yl]propanoate
CID 23920285
tert-butyl 3-[(3aS,10bS)-5-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]propanoate
CID 24868669
tert-butyl 3-[(3aR,10bR)-2-[4-(3-hydroxypropoxy)phenyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]propanoate
CID 23835328
tert-butyl 3-[(4R,5R)-4-(butylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate
CID 23806624
tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-(piperidine-1-carbonyl)-5H-1,3-oxazol-4-yl]propanoate
CID 23863215
(4S,5S)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5H-1,3-oxazole-4-carboxylic acid
CID 23975574
tert-butyl 3-[(4S,5S)-5-(2-bromophenyl)-4-(dimethylaminocarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
CID 23975801
tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[(2-phenylethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate
CID 23777191
tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-(3-phenylpropylcarbamoyl)-5H-1,3-oxazol-4-yl]propanoate
CID 23836038
tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-4-(2-methylpropylcarbamoyl)-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate
CID 23777532
tert-butyl 3-[(4R,5R)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-(pentylcarbamoyl)-5H-1,3-oxazol-4-yl]propanoate
CID 23920102
(3R,5'R)-2'-[4-(3-hydroxypropoxy)phenyl]-5'-methyl-1-propylspiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one
CID 23749361

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3aR,9bR)-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-5-propyl-9bH-[1,3]oxazolo[4,5-c]quinolin-3a-yl]propanoate?
The IUPAC name of tert-butyl 3-[(3aR,9bR)-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-5-propyl-9bH-[1,3]oxazolo[4,5-c]quinolin-3a-yl]propanoate (CID 23835402) is tert-butyl 3-[(3aR,9bR)-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-5-propyl-9bH-[1,3]oxazolo[4,5-c]quinolin-3a-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[(3aR,9bR)-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-5-propyl-9bH-[1,3]oxazolo[4,5-c]quinolin-3a-yl]propanoate?
The canonical SMILES for tert-butyl 3-[(3aR,9bR)-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-5-propyl-9bH-[1,3]oxazolo[4,5-c]quinolin-3a-yl]propanoate is CCCN1C(=O)[C@]2(CCC(=O)OC(C)(C)C)N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccccc21.
What is the InChIKey of tert-butyl 3-[(3aR,9bR)-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-5-propyl-9bH-[1,3]oxazolo[4,5-c]quinolin-3a-yl]propanoate?
The InChIKey is IKQCOTFUMHTULF-VAVYLYDRSA-N. The full InChI is InChI=1S/C29H36N2O6/c1-5-17-31-23-10-7-6-9-22(23)25-29(27(31)34,16-15-24(33)37-28(2,3)4)30-26(36-25)20-11-13-21(14-12-20)35-19-8-18-32/h6-7,9-14,25,32H,5,8,15-19H2,1-4H3/t25-,29-/m1/s1.
What are the key properties of tert-butyl 3-[(3aR,9bR)-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-5-propyl-9bH-[1,3]oxazolo[4,5-c]quinolin-3a-yl]propanoate?
tert-butyl 3-[(3aR,9bR)-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-5-propyl-9bH-[1,3]oxazolo[4,5-c]quinolin-3a-yl]propanoate has a molecular weight of 508.62 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3aR,9bR)-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-5-propyl-9bH-[1,3]oxazolo[4,5-c]quinolin-3a-yl]propanoate is sourced from PubChem (CID 23835402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).