methyl 8'-hydroxy-1'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carboxylate

C22H23NO5 — CID 146415646

IUPACmethyl 8'-hydroxy-1'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carboxylate
SMILESCOC(=O)C1=C(O)c2c(-c3ccc(OC)cc3)ccn2C2(CCCCC2)C1=O
InChIInChI=1S/C22H23NO5/c1-27-15-8-6-14(7-9-15)16-10-13-23-18(16)19(24)17(21(26)28-2)20(25)22(23)11-4-3-5-12-22/h6-10,13,24H,3-5,11-12H2,1-2H3
InChIKeyKIZVMDGWNJPOHG-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.85
Rot. Bonds3

About methyl 8'-hydroxy-1'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carboxylate

methyl 8'-hydroxy-1'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carboxylate (PubChem CID 146415646) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is methyl 8'-hydroxy-1'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carboxylate.

Molecular Properties

Compound Namemethyl 8'-hydroxy-1'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carboxylate
PubChem CID146415646
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Namemethyl 8'-hydroxy-1'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carboxylate
SMILESCOC(=O)C1=C(O)c2c(-c3ccc(OC)cc3)ccn2C2(CCCCC2)C1=O
InChIInChI=1S/C22H23NO5/c1-27-15-8-6-14(7-9-15)16-10-13-23-18(16)19(24)17(21(26)28-2)20(25)22(23)11-4-3-5-12-22/h6-10,13,24H,3-5,11-12H2,1-2H3
InChIKeyKIZVMDGWNJPOHG-UHFFFAOYSA-N
XLogP3.85
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
4-[8'-hydroxy-2'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid
CID 161181843
methyl 2'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carboxylate
CID 146401027
2-[[8'-hydroxy-3'-(4-methoxyphenyl)-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl]amino]acetic acid
CID 146401055
dimethyl 3,4-bis(4-methoxyphenyl)pyrrole-1,2-dicarboxylate
CID 102146258
dimethyl 4-(4-methoxyphenyl)benzene-1,2-dicarboxylate
CID 135017986
ethyl 4-(4-methoxyphenyl)-2-[[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]thiophene-3-carboxylate
CID 43027564
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
methyl 3-(4-methoxyphenyl)-4-oxoquinolizine-1-carboxylate
CID 101390066
methyl 4-(4-methoxyphenyl)-3-pyrrol-1-ylthiophene-2-carboxylate
CID 10448289
methyl 1-(4-methoxyanilino)cyclohexane-1-carboxylate
CID 54890159
methyl 2-[6'-(4-methoxybenzoyl)-5'-(4-methoxyphenyl)-2',7'-dioxospiro[cyclobutane-1,3'-pyrrolo[2,1-b][1,3]oxazole]-7'a-yl]acetate
CID 139216799

Frequently Asked Questions

What is the IUPAC name of methyl 8'-hydroxy-1'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carboxylate?
The IUPAC name of methyl 8'-hydroxy-1'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carboxylate (CID 146415646) is methyl 8'-hydroxy-1'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carboxylate.
What is the SMILES notation for methyl 8'-hydroxy-1'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carboxylate?
The canonical SMILES for methyl 8'-hydroxy-1'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carboxylate is COC(=O)C1=C(O)c2c(-c3ccc(OC)cc3)ccn2C2(CCCCC2)C1=O.
What is the InChIKey of methyl 8'-hydroxy-1'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carboxylate?
The InChIKey is KIZVMDGWNJPOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-27-15-8-6-14(7-9-15)16-10-13-23-18(16)19(24)17(21(26)28-2)20(25)22(23)11-4-3-5-12-22/h6-10,13,24H,3-5,11-12H2,1-2H3.
What are the key properties of methyl 8'-hydroxy-1'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carboxylate?
methyl 8'-hydroxy-1'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8'-hydroxy-1'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carboxylate is sourced from PubChem (CID 146415646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).