3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-cyclopropyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione

C28H29N3O5 — CID 45231454

IUPAC3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-cyclopropyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(C2(CC(=O)N3CCC(c4nc5ccccc5o4)CC3)CC(=O)N(C3CC3)C2=O)cc1
InChIInChI=1S/C28H29N3O5/c1-35-21-10-6-19(7-11-21)28(17-25(33)31(27(28)34)20-8-9-20)16-24(32)30-14-12-18(13-15-30)26-29-22-4-2-3-5-23(22)36-26/h2-7,10-11,18,20H,8-9,12-17H2,1H3
InChIKeyYIODPGSSUDOXNW-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.79
Rot. Bonds6

About 3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-cyclopropyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione

3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-cyclopropyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 45231454) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is 3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-cyclopropyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-cyclopropyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione
PubChem CID45231454
Molecular FormulaC28H29N3O5
Molecular Weight487.56 g/mol
Exact Mass487.21
IUPAC Name3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-cyclopropyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(C2(CC(=O)N3CCC(c4nc5ccccc5o4)CC3)CC(=O)N(C3CC3)C2=O)cc1
InChIInChI=1S/C28H29N3O5/c1-35-21-10-6-19(7-11-21)28(17-25(33)31(27(28)34)20-8-9-20)16-24(32)30-14-12-18(13-15-30)26-29-22-4-2-3-5-23(22)36-26/h2-7,10-11,18,20H,8-9,12-17H2,1H3
InChIKeyYIODPGSSUDOXNW-UHFFFAOYSA-N
XLogP3.79
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.79
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

3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 47094143
(3S)-1-cyclopropyl-3-(4-methoxyphenyl)-3-[2-oxo-2-[(3R)-3-propanoylpiperidin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 42455217
3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-1-cyclopropyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 126464410
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 31187475
3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-2-ylimidazolidine-2,4-dione
CID 154834533
3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 17435149
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-naphthalen-2-yloxyethanone
CID 21008002
(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 51231314
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 29360167
(4S,5S)-4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one
CID 30520323
(4S,5R)-4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one
CID 30520320
4-(1,3-benzoxazol-2-yl)-N-[2-(2-methoxyphenyl)ethyl]piperidine-1-carboxamide
CID 86912723

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-cyclopropyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-cyclopropyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione (CID 45231454) is 3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-cyclopropyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-cyclopropyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-cyclopropyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione is COc1ccc(C2(CC(=O)N3CCC(c4nc5ccccc5o4)CC3)CC(=O)N(C3CC3)C2=O)cc1.
What is the InChIKey of 3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-cyclopropyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is YIODPGSSUDOXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5/c1-35-21-10-6-19(7-11-21)28(17-25(33)31(27(28)34)20-8-9-20)16-24(32)30-14-12-18(13-15-30)26-29-22-4-2-3-5-23(22)36-26/h2-7,10-11,18,20H,8-9,12-17H2,1H3.
What are the key properties of 3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-cyclopropyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione?
3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-cyclopropyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 487.56 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-cyclopropyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 45231454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).