3-[(1S)-1-(4-chlorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide

C22H20ClN3O4 — CID 164736225

IUPAC3-[(1S)-1-(4-chlorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
SMILESC[C@@H](c1ccc(Cl)cc1)C1c2cc(C(N)=O)ccc2C(=O)N1C1CCC(=O)NC1=O
InChIInChI=1S/C22H20ClN3O4/c1-11(12-2-5-14(23)6-3-12)19-16-10-13(20(24)28)4-7-15(16)22(30)26(19)17-8-9-18(27)25-21(17)29/h2-7,10-11,17,19H,8-9H2,1H3,(H2,24,28)(H,25,27,29)/t11-,17?,19?/m0/s1
InChIKeyHTQLXFVYXOORDN-KHOHNLDFSA-N
MW425.87 g/mol
LogP2.54
Rot. Bonds4

About 3-[(1S)-1-(4-chlorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide

3-[(1S)-1-(4-chlorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide (PubChem CID 164736225) has the molecular formula C22H20ClN3O4 and a molecular weight of 425.87 g/mol. Its IUPAC name is 3-[(1S)-1-(4-chlorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide.

Molecular Properties

Compound Name3-[(1S)-1-(4-chlorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
PubChem CID164736225
Molecular FormulaC22H20ClN3O4
Molecular Weight425.87 g/mol
Exact Mass425.11
IUPAC Name3-[(1S)-1-(4-chlorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
SMILESC[C@@H](c1ccc(Cl)cc1)C1c2cc(C(N)=O)ccc2C(=O)N1C1CCC(=O)NC1=O
InChIInChI=1S/C22H20ClN3O4/c1-11(12-2-5-14(23)6-3-12)19-16-10-13(20(24)28)4-7-15(16)22(30)26(19)17-8-9-18(27)25-21(17)29/h2-7,10-11,17,19H,8-9H2,1H3,(H2,24,28)(H,25,27,29)/t11-,17?,19?/m0/s1
InChIKeyHTQLXFVYXOORDN-KHOHNLDFSA-N
XLogP2.54
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 164736217
3-[(3,3-difluorocyclobutyl)-(4-fluorophenyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 170982898
3-[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 164736186
3-(1-methyl-3-oxo-6-propan-2-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 163222672
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155339091
3-(1-hydroxy-3-oxo-6-pent-1-en-2-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 155036962
3-[(1R)-1-(2-chlorophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide
CID 164736176
3-[6-(4-chlorobenzoyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177251278
3-[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide
CID 164736135
3-cyclobutyl-2-(2,6-dioxopiperidin-3-yl)-3-methyl-1-oxoisoindole-5-carboxamide
CID 175522806
3-[(1R)-1-(3-chloro-5-fluoro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindole-5-carboxamide
CID 164736220
3-[6-(4-fluoro-1,5-dimethyl-1,3-dihydroisoindole-2-carbonyl)-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 178033027

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(4-chlorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide?
The IUPAC name of 3-[(1S)-1-(4-chlorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide (CID 164736225) is 3-[(1S)-1-(4-chlorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide.
What is the SMILES notation for 3-[(1S)-1-(4-chlorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide?
The canonical SMILES for 3-[(1S)-1-(4-chlorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide is C[C@@H](c1ccc(Cl)cc1)C1c2cc(C(N)=O)ccc2C(=O)N1C1CCC(=O)NC1=O.
What is the InChIKey of 3-[(1S)-1-(4-chlorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide?
The InChIKey is HTQLXFVYXOORDN-KHOHNLDFSA-N. The full InChI is InChI=1S/C22H20ClN3O4/c1-11(12-2-5-14(23)6-3-12)19-16-10-13(20(24)28)4-7-15(16)22(30)26(19)17-8-9-18(27)25-21(17)29/h2-7,10-11,17,19H,8-9H2,1H3,(H2,24,28)(H,25,27,29)/t11-,17?,19?/m0/s1.
What are the key properties of 3-[(1S)-1-(4-chlorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide?
3-[(1S)-1-(4-chlorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide has a molecular weight of 425.87 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(4-chlorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide is sourced from PubChem (CID 164736225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).