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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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).