2-cyclohexyl-5-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)isoindole-1,3-dione

C28H28N2O5 — CID 108757572

IUPAC2-cyclohexyl-5-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)isoindole-1,3-dione
SMILESO=C1CC2(CCN(C(=O)c3ccc4c(c3)C(=O)N(C3CCCCC3)C4=O)CC2)Oc2ccccc21
InChIInChI=1S/C28H28N2O5/c31-23-17-28(35-24-9-5-4-8-21(23)24)12-14-29(15-13-28)25(32)18-10-11-20-22(16-18)27(34)30(26(20)33)19-6-2-1-3-7-19/h4-5,8-11,16,19H,1-3,6-7,12-15,17H2
InChIKeyHYQJPZUBDKHHNV-UHFFFAOYSA-N
MW472.54 g/mol
LogP4.26
Rot. Bonds2

About 2-cyclohexyl-5-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)isoindole-1,3-dione

2-cyclohexyl-5-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)isoindole-1,3-dione (PubChem CID 108757572) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is 2-cyclohexyl-5-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-cyclohexyl-5-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)isoindole-1,3-dione
PubChem CID108757572
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name2-cyclohexyl-5-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)isoindole-1,3-dione
SMILESO=C1CC2(CCN(C(=O)c3ccc4c(c3)C(=O)N(C3CCCCC3)C4=O)CC2)Oc2ccccc21
InChIInChI=1S/C28H28N2O5/c31-23-17-28(35-24-9-5-4-8-21(23)24)12-14-29(15-13-28)25(32)18-10-11-20-22(16-18)27(34)30(26(20)33)19-6-2-1-3-7-19/h4-5,8-11,16,19H,1-3,6-7,12-15,17H2
InChIKeyHYQJPZUBDKHHNV-UHFFFAOYSA-N
XLogP4.26
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-cyclohexyl-5-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)isoindole-1,3-dione with MolForge

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Related Compounds

1'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164700156
5-(4-aminopiperidine-1-carbonyl)-2-cyclohexylisoindole-1,3-dione;hydrochloride
CID 119373915
1'-[3-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260579
1'-(4-propan-2-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734251
1'-(3-phenoxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734202
N-cyclopentyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxamide
CID 46353341
1'-(1-methyl-6-oxopyridine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164691166
methyl 4-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)piperazine-1-carboxylate
CID 108568364
5-[4-(2-chloroacetyl)piperazine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione
CID 108568370
2-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoic acid
CID 7260656
6-(pyrrolidine-1-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 69076705
2-(1'-cyclopentyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl)-N-hydroxyprop-2-enamide
CID 172692389

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-5-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)isoindole-1,3-dione?
The IUPAC name of 2-cyclohexyl-5-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)isoindole-1,3-dione (CID 108757572) is 2-cyclohexyl-5-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)isoindole-1,3-dione.
What is the SMILES notation for 2-cyclohexyl-5-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)isoindole-1,3-dione?
The canonical SMILES for 2-cyclohexyl-5-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)isoindole-1,3-dione is O=C1CC2(CCN(C(=O)c3ccc4c(c3)C(=O)N(C3CCCCC3)C4=O)CC2)Oc2ccccc21.
What is the InChIKey of 2-cyclohexyl-5-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)isoindole-1,3-dione?
The InChIKey is HYQJPZUBDKHHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5/c31-23-17-28(35-24-9-5-4-8-21(23)24)12-14-29(15-13-28)25(32)18-10-11-20-22(16-18)27(34)30(26(20)33)19-6-2-1-3-7-19/h4-5,8-11,16,19H,1-3,6-7,12-15,17H2.
What are the key properties of 2-cyclohexyl-5-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)isoindole-1,3-dione?
2-cyclohexyl-5-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)isoindole-1,3-dione has a molecular weight of 472.54 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-5-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)isoindole-1,3-dione is sourced from PubChem (CID 108757572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).