2-[2-[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione

C23H25N3O5 — CID 42293253

IUPAC2-[2-[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESCOc1ccc(N[C@H]2CCCN(C(=O)CN3C(=O)c4ccccc4C3=O)C2)cc1OC
InChIInChI=1S/C23H25N3O5/c1-30-19-10-9-15(12-20(19)31-2)24-16-6-5-11-25(13-16)21(27)14-26-22(28)17-7-3-4-8-18(17)23(26)29/h3-4,7-10,12,16,24H,5-6,11,13-14H2,1-2H3/t16-/m0/s1
InChIKeyVGJDBIKLYMKFTL-INIZCTEOSA-N
MW423.47 g/mol
LogP2.40
Rot. Bonds6

About 2-[2-[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione

2-[2-[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione (PubChem CID 42293253) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-[2-[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
PubChem CID42293253
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name2-[2-[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESCOc1ccc(N[C@H]2CCCN(C(=O)CN3C(=O)c4ccccc4C3=O)C2)cc1OC
InChIInChI=1S/C23H25N3O5/c1-30-19-10-9-15(12-20(19)31-2)24-16-6-5-11-25(13-16)21(27)14-26-22(28)17-7-3-4-8-18(17)23(26)29/h3-4,7-10,12,16,24H,5-6,11,13-14H2,1-2H3/t16-/m0/s1
InChIKeyVGJDBIKLYMKFTL-INIZCTEOSA-N
XLogP2.40
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[2-[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione with MolForge

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Related Compounds

1-[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]pent-4-en-1-one
CID 42292796
[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 42461601
(3,4-dimethoxyphenyl)-[(3R)-3-(3,4-dimethylanilino)piperidin-1-yl]methanone
CID 42509571
[(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
CID 30852240
ethyl N-[1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidin-3-yl]carbamate
CID 55748074
[(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 25288777
2-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 110749728
ethyl 4-[(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]piperidine-1-carboxylate
CID 42291938
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]isoindole-1,3-dione
CID 18776691
2-[2-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 108546025
2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]isoindole-1,3-dione
CID 9017520
N-(3,4-dimethoxyphenyl)-2-[3-(methylamino)piperidin-1-yl]acetamide
CID 119920227

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione (CID 42293253) is 2-[2-[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione is COc1ccc(N[C@H]2CCCN(C(=O)CN3C(=O)c4ccccc4C3=O)C2)cc1OC.
What is the InChIKey of 2-[2-[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The InChIKey is VGJDBIKLYMKFTL-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-30-19-10-9-15(12-20(19)31-2)24-16-6-5-11-25(13-16)21(27)14-26-22(28)17-7-3-4-8-18(17)23(26)29/h3-4,7-10,12,16,24H,5-6,11,13-14H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-[2-[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
2-[2-[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 423.47 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 42293253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).