2-[[8'-hydroxy-3'-(4-methoxyphenyl)-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl]amino]acetic acid

C22H22N2O6 — CID 146401055

IUPAC2-[[8'-hydroxy-3'-(4-methoxyphenyl)-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl]amino]acetic acid
SMILESCOc1ccc(-c2ccc3n2C2(CCCC2)C(=O)C(C(=O)NCC(=O)O)=C3O)cc1
InChIInChI=1S/C22H22N2O6/c1-30-14-6-4-13(5-7-14)15-8-9-16-19(27)18(21(29)23-12-17(25)26)20(28)22(24(15)16)10-2-3-11-22/h4-9,27H,2-3,10-12H2,1H3,(H,23,29)(H,25,26)
InChIKeyCMRPPQMXQPLZPO-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.49
Rot. Bonds5

About 2-[[8'-hydroxy-3'-(4-methoxyphenyl)-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl]amino]acetic acid

2-[[8'-hydroxy-3'-(4-methoxyphenyl)-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl]amino]acetic acid (PubChem CID 146401055) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-[[8'-hydroxy-3'-(4-methoxyphenyl)-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[8'-hydroxy-3'-(4-methoxyphenyl)-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl]amino]acetic acid
PubChem CID146401055
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name2-[[8'-hydroxy-3'-(4-methoxyphenyl)-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl]amino]acetic acid
SMILESCOc1ccc(-c2ccc3n2C2(CCCC2)C(=O)C(C(=O)NCC(=O)O)=C3O)cc1
InChIInChI=1S/C22H22N2O6/c1-30-14-6-4-13(5-7-14)15-8-9-16-19(27)18(21(29)23-12-17(25)26)20(28)22(24(15)16)10-2-3-11-22/h4-9,27H,2-3,10-12H2,1H3,(H,23,29)(H,25,26)
InChIKeyCMRPPQMXQPLZPO-UHFFFAOYSA-N
XLogP2.49
TPSA117.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.49
H-Bond Donors ≤ 53
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 2-[[8'-hydroxy-3'-(4-methoxyphenyl)-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[8'-hydroxy-3'-(4-methoxyphenyl)-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl]amino]acetic acid (CID 146401055) is 2-[[8'-hydroxy-3'-(4-methoxyphenyl)-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[8'-hydroxy-3'-(4-methoxyphenyl)-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[8'-hydroxy-3'-(4-methoxyphenyl)-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl]amino]acetic acid is COc1ccc(-c2ccc3n2C2(CCCC2)C(=O)C(C(=O)NCC(=O)O)=C3O)cc1.
What is the InChIKey of 2-[[8'-hydroxy-3'-(4-methoxyphenyl)-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl]amino]acetic acid?
The InChIKey is CMRPPQMXQPLZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-30-14-6-4-13(5-7-14)15-8-9-16-19(27)18(21(29)23-12-17(25)26)20(28)22(24(15)16)10-2-3-11-22/h4-9,27H,2-3,10-12H2,1H3,(H,23,29)(H,25,26).
What are the key properties of 2-[[8'-hydroxy-3'-(4-methoxyphenyl)-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl]amino]acetic acid?
2-[[8'-hydroxy-3'-(4-methoxyphenyl)-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl]amino]acetic acid has a molecular weight of 410.43 g/mol, XLogP of 2.49, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8'-hydroxy-3'-(4-methoxyphenyl)-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl]amino]acetic acid is sourced from PubChem (CID 146401055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).