(3R,5'R)-1-acetyl-2'-[4-(3-hydroxypropoxy)phenyl]-5'-(3-methoxyphenyl)spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one

C29H28N2O6 — CID 23976212

IUPAC(3R,5'R)-1-acetyl-2'-[4-(3-hydroxypropoxy)phenyl]-5'-(3-methoxyphenyl)spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one
SMILESCOc1cccc([C@H]2OC(c3ccc(OCCCO)cc3)=N[C@]23Cc2ccccc2N(C(C)=O)C3=O)c1
InChIInChI=1S/C29H28N2O6/c1-19(33)31-25-10-4-3-7-22(25)18-29(28(31)34)26(21-8-5-9-24(17-21)35-2)37-27(30-29)20-11-13-23(14-12-20)36-16-6-15-32/h3-5,7-14,17,26,32H,6,15-16,18H2,1-2H3/t26-,29-/m1/s1
InChIKeyDXQSUTITENHTMC-GGXMVOPNSA-N
MW500.55 g/mol
LogP3.85
Rot. Bonds7

About (3R,5'R)-1-acetyl-2'-[4-(3-hydroxypropoxy)phenyl]-5'-(3-methoxyphenyl)spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one

(3R,5'R)-1-acetyl-2'-[4-(3-hydroxypropoxy)phenyl]-5'-(3-methoxyphenyl)spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one (PubChem CID 23976212) has the molecular formula C29H28N2O6 and a molecular weight of 500.55 g/mol. Its IUPAC name is (3R,5'R)-1-acetyl-2'-[4-(3-hydroxypropoxy)phenyl]-5'-(3-methoxyphenyl)spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one.

Molecular Properties

Compound Name(3R,5'R)-1-acetyl-2'-[4-(3-hydroxypropoxy)phenyl]-5'-(3-methoxyphenyl)spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one
PubChem CID23976212
Molecular FormulaC29H28N2O6
Molecular Weight500.55 g/mol
Exact Mass500.19
IUPAC Name(3R,5'R)-1-acetyl-2'-[4-(3-hydroxypropoxy)phenyl]-5'-(3-methoxyphenyl)spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one
SMILESCOc1cccc([C@H]2OC(c3ccc(OCCCO)cc3)=N[C@]23Cc2ccccc2N(C(C)=O)C3=O)c1
InChIInChI=1S/C29H28N2O6/c1-19(33)31-25-10-4-3-7-22(25)18-29(28(31)34)26(21-8-5-9-24(17-21)35-2)37-27(30-29)20-11-13-23(14-12-20)36-16-6-15-32/h3-5,7-14,17,26,32H,6,15-16,18H2,1-2H3/t26-,29-/m1/s1
InChIKeyDXQSUTITENHTMC-GGXMVOPNSA-N
XLogP3.85
TPSA97.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 53.85
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

(3R,5'R)-1-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]-5'-phenylspiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one
CID 23863755
(4R,5'R)-2-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]-5'-phenylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one
CID 24868692
(4R,5R)-N-(2,3-dihydro-1H-inden-2-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 23947477
(4S,5'S)-2-acetyl-2'-[4-(3-hydroxypropoxy)phenyl]-5'-methylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one
CID 23748501
(4S,5'S)-2'-[4-(3-hydroxypropoxy)phenyl]-5'-phenylspiro[2,5-dihydro-1H-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one
CID 23864396
(3R,5'R)-2'-[4-(3-hydroxypropoxy)phenyl]-5'-methyl-1-propylspiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one
CID 23749361
(4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-methyl-5H-1,3-oxazole-4-carboxamide
CID 23920271
(4R,5'R)-2'-[4-(3-hydroxypropoxy)phenyl]-2,5'-dimethylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one
CID 23948129
(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-methyl-5H-1,3-oxazole-4-carbohydrazide
CID 23975321
(4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxylic acid
CID 23778364
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
(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-prop-2-enyl-N-propyl-5H-1,3-oxazole-4-carboxamide
CID 23947476

Frequently Asked Questions

What is the IUPAC name of (3R,5'R)-1-acetyl-2'-[4-(3-hydroxypropoxy)phenyl]-5'-(3-methoxyphenyl)spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one?
The IUPAC name of (3R,5'R)-1-acetyl-2'-[4-(3-hydroxypropoxy)phenyl]-5'-(3-methoxyphenyl)spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one (CID 23976212) is (3R,5'R)-1-acetyl-2'-[4-(3-hydroxypropoxy)phenyl]-5'-(3-methoxyphenyl)spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one.
What is the SMILES notation for (3R,5'R)-1-acetyl-2'-[4-(3-hydroxypropoxy)phenyl]-5'-(3-methoxyphenyl)spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one?
The canonical SMILES for (3R,5'R)-1-acetyl-2'-[4-(3-hydroxypropoxy)phenyl]-5'-(3-methoxyphenyl)spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one is COc1cccc([C@H]2OC(c3ccc(OCCCO)cc3)=N[C@]23Cc2ccccc2N(C(C)=O)C3=O)c1.
What is the InChIKey of (3R,5'R)-1-acetyl-2'-[4-(3-hydroxypropoxy)phenyl]-5'-(3-methoxyphenyl)spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one?
The InChIKey is DXQSUTITENHTMC-GGXMVOPNSA-N. The full InChI is InChI=1S/C29H28N2O6/c1-19(33)31-25-10-4-3-7-22(25)18-29(28(31)34)26(21-8-5-9-24(17-21)35-2)37-27(30-29)20-11-13-23(14-12-20)36-16-6-15-32/h3-5,7-14,17,26,32H,6,15-16,18H2,1-2H3/t26-,29-/m1/s1.
What are the key properties of (3R,5'R)-1-acetyl-2'-[4-(3-hydroxypropoxy)phenyl]-5'-(3-methoxyphenyl)spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one?
(3R,5'R)-1-acetyl-2'-[4-(3-hydroxypropoxy)phenyl]-5'-(3-methoxyphenyl)spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one has a molecular weight of 500.55 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5'R)-1-acetyl-2'-[4-(3-hydroxypropoxy)phenyl]-5'-(3-methoxyphenyl)spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one is sourced from PubChem (CID 23976212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).