2-[4-(6,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-oxobutyl]isoindole-1,3-dione

C27H28N2O5 — CID 108758208

IUPAC2-[4-(6,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-oxobutyl]isoindole-1,3-dione
SMILESCc1cc2c(cc1C)C(=O)CC1(CCN(C(=O)CCCN3C(=O)c4ccccc4C3=O)CC1)O2
InChIInChI=1S/C27H28N2O5/c1-17-14-21-22(30)16-27(34-23(21)15-18(17)2)9-12-28(13-10-27)24(31)8-5-11-29-25(32)19-6-3-4-7-20(19)26(29)33/h3-4,6-7,14-15H,5,8-13,16H2,1-2H3
InChIKeyCWSZYYWIQMVGIJ-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.71
Rot. Bonds4

About 2-[4-(6,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-oxobutyl]isoindole-1,3-dione

2-[4-(6,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-oxobutyl]isoindole-1,3-dione (PubChem CID 108758208) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-[4-(6,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-oxobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(6,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-oxobutyl]isoindole-1,3-dione
PubChem CID108758208
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name2-[4-(6,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-oxobutyl]isoindole-1,3-dione
SMILESCc1cc2c(cc1C)C(=O)CC1(CCN(C(=O)CCCN3C(=O)c4ccccc4C3=O)CC1)O2
InChIInChI=1S/C27H28N2O5/c1-17-14-21-22(30)16-27(34-23(21)15-18(17)2)9-12-28(13-10-27)24(31)8-5-11-29-25(32)19-6-3-4-7-20(19)26(29)33/h3-4,6-7,14-15H,5,8-13,16H2,1-2H3
InChIKeyCWSZYYWIQMVGIJ-UHFFFAOYSA-N
XLogP3.71
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(6,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-6-oxohexyl]benzamide
CID 108734929
6-chloro-7-methyl-1'-(3-phenylpropanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735333
6,7-dimethyl-1'-[2-(2-prop-2-enoxyphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758259
2-[4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108536794
2-[4-oxo-4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)butyl]isoindole-1,3-dione
CID 108754045
1'-[2-(2-methoxyethoxy)acetyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734952
2-(4-oxo-4-piperidin-1-ylbutyl)isoindole-1,3-dione
CID 802386
2-[2-(7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-2-oxoethyl]isoindole-1,3-dione
CID 108758078
1'-[2-(3,4-dimethoxyphenyl)acetyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734966
1-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(3,4-dimethylphenyl)butane-1,4-dione
CID 108735305
6-chloro-1'-[4-(4-methoxyphenoxy)butanoyl]-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758509
1'-[2-(4-chloro-3-methylphenoxy)acetyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758251

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-oxobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(6,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-oxobutyl]isoindole-1,3-dione (CID 108758208) is 2-[4-(6,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-oxobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(6,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-oxobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(6,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-oxobutyl]isoindole-1,3-dione is Cc1cc2c(cc1C)C(=O)CC1(CCN(C(=O)CCCN3C(=O)c4ccccc4C3=O)CC1)O2.
What is the InChIKey of 2-[4-(6,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-oxobutyl]isoindole-1,3-dione?
The InChIKey is CWSZYYWIQMVGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-17-14-21-22(30)16-27(34-23(21)15-18(17)2)9-12-28(13-10-27)24(31)8-5-11-29-25(32)19-6-3-4-7-20(19)26(29)33/h3-4,6-7,14-15H,5,8-13,16H2,1-2H3.
What are the key properties of 2-[4-(6,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-oxobutyl]isoindole-1,3-dione?
2-[4-(6,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-oxobutyl]isoindole-1,3-dione has a molecular weight of 460.53 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-oxobutyl]isoindole-1,3-dione is sourced from PubChem (CID 108758208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).