2-[1-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione

C27H28N2O6 — CID 108768678

IUPAC2-[1-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione
SMILESCOc1ccc2c(c1)C(=O)CC1(CCN(C(=O)C(CC(C)C)N3C(=O)c4ccccc4C3=O)C1)O2
InChIInChI=1S/C27H28N2O6/c1-16(2)12-21(29-24(31)18-6-4-5-7-19(18)25(29)32)26(33)28-11-10-27(15-28)14-22(30)20-13-17(34-3)8-9-23(20)35-27/h4-9,13,16,21H,10-12,14-15H2,1-3H3
InChIKeyHXHSISGIEBSDMU-UHFFFAOYSA-N
MW476.53 g/mol
LogP3.34
Rot. Bonds5

About 2-[1-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione

2-[1-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione (PubChem CID 108768678) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is 2-[1-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione
PubChem CID108768678
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Name2-[1-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione
SMILESCOc1ccc2c(c1)C(=O)CC1(CCN(C(=O)C(CC(C)C)N3C(=O)c4ccccc4C3=O)C1)O2
InChIInChI=1S/C27H28N2O6/c1-16(2)12-21(29-24(31)18-6-4-5-7-19(18)25(29)32)26(33)28-11-10-27(15-28)14-22(30)20-13-17(34-3)8-9-23(20)35-27/h4-9,13,16,21H,10-12,14-15H2,1-3H3
InChIKeyHXHSISGIEBSDMU-UHFFFAOYSA-N
XLogP3.34
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 108746401
1'-(2-chloropropanoyl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108746453
6-methoxy-1'-(3-methylbutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758735
6-methoxy-1'-(2-methoxybenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108768631
6-methoxy-1'-(2,2,2-trifluoroacetyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108768625
6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid
CID 67468525
6-methoxy-1'-[2-(3-methylphenoxy)acetyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108746498
1'-[2-(4-methoxyphenoxy)acetyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90585903
6-methoxy-1'-(2-phenoxyacetyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 44770200
1'-[(2E,4E)-hexa-2,4-dienoyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108746393
1'-[4-(dimethylamino)benzoyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108746423
1'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108768690

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione (CID 108768678) is 2-[1-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione is COc1ccc2c(c1)C(=O)CC1(CCN(C(=O)C(CC(C)C)N3C(=O)c4ccccc4C3=O)C1)O2.
What is the InChIKey of 2-[1-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione?
The InChIKey is HXHSISGIEBSDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-16(2)12-21(29-24(31)18-6-4-5-7-19(18)25(29)32)26(33)28-11-10-27(15-28)14-22(30)20-13-17(34-3)8-9-23(20)35-27/h4-9,13,16,21H,10-12,14-15H2,1-3H3.
What are the key properties of 2-[1-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione?
2-[1-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione has a molecular weight of 476.53 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 108768678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).