4-[8'-hydroxy-2'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid

C24H25NO6 — CID 161181843

IUPAC4-[8'-hydroxy-2'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid
SMILESCOc1ccc(-c2cc3n(c2)C2(CCCCC2)C(=O)C(C(=O)CCC(=O)O)=C3O)cc1
InChIInChI=1S/C24H25NO6/c1-31-17-7-5-15(6-8-17)16-13-18-22(29)21(19(26)9-10-20(27)28)23(30)24(25(18)14-16)11-3-2-4-12-24/h5-8,13-14,29H,2-4,9-12H2,1H3,(H,27,28)
InChIKeyYXDKBGFLJPTNAV-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.11
Rot. Bonds6

About 4-[8'-hydroxy-2'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid

4-[8'-hydroxy-2'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid (PubChem CID 161181843) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is 4-[8'-hydroxy-2'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[8'-hydroxy-2'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid
PubChem CID161181843
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Name4-[8'-hydroxy-2'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid
SMILESCOc1ccc(-c2cc3n(c2)C2(CCCCC2)C(=O)C(C(=O)CCC(=O)O)=C3O)cc1
InChIInChI=1S/C24H25NO6/c1-31-17-7-5-15(6-8-17)16-13-18-22(29)21(19(26)9-10-20(27)28)23(30)24(25(18)14-16)11-3-2-4-12-24/h5-8,13-14,29H,2-4,9-12H2,1H3,(H,27,28)
InChIKeyYXDKBGFLJPTNAV-UHFFFAOYSA-N
XLogP4.11
TPSA105.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 4-[8'-hydroxy-2'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[8'-hydroxy-1'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid;4-[8'-hydroxy-2'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid
CID 161200832
2-[[8'-hydroxy-3'-(4-methoxyphenyl)-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl]amino]acetic acid
CID 146401055
methyl 8'-hydroxy-1'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carboxylate
CID 146415646
methyl 2'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carboxylate
CID 146401027
2-[(1'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid;2-[(2'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid
CID 161456774
2-[2-(4-methoxyphenyl)-3-oxo-2,5-diazaspiro[3.4]octan-5-yl]acetic acid
CID 138514500
5-(4-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxylic acid
CID 117222176
1-(1-iodocyclopentyl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 66927092
methyl 2-[[3'-(4-fluorophenyl)-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl]amino]acetate
CID 146401071
4-[4-(4-methoxyphenyl)pyrazol-1-yl]butanoic acid
CID 139033660
4-(2-fluoro-4-methoxyphenyl)-4-oxobutanoic acid
CID 43561181
1-[(4-methoxyphenyl)methyl]cyclohexane-1-carboxylic acid
CID 22660130

Frequently Asked Questions

What is the IUPAC name of 4-[8'-hydroxy-2'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[8'-hydroxy-2'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid (CID 161181843) is 4-[8'-hydroxy-2'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[8'-hydroxy-2'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[8'-hydroxy-2'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid is COc1ccc(-c2cc3n(c2)C2(CCCCC2)C(=O)C(C(=O)CCC(=O)O)=C3O)cc1.
What is the InChIKey of 4-[8'-hydroxy-2'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid?
The InChIKey is YXDKBGFLJPTNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO6/c1-31-17-7-5-15(6-8-17)16-13-18-22(29)21(19(26)9-10-20(27)28)23(30)24(25(18)14-16)11-3-2-4-12-24/h5-8,13-14,29H,2-4,9-12H2,1H3,(H,27,28).
What are the key properties of 4-[8'-hydroxy-2'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid?
4-[8'-hydroxy-2'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid has a molecular weight of 423.47 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8'-hydroxy-2'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid is sourced from PubChem (CID 161181843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).