(3S)-3-[7-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H20ClN3O4 — CID 121314503

IUPAC(3S)-3-[7-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1ccc(CNc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)cc1Cl
InChIInChI=1S/C21H20ClN3O4/c1-29-18-7-5-12(9-15(18)22)10-23-16-4-2-3-13-14(16)11-25(21(13)28)17-6-8-19(26)24-20(17)27/h2-5,7,9,17,23H,6,8,10-11H2,1H3,(H,24,26,27)/t17-/m0/s1
InChIKeyIYKXCMAJRVIVJW-KRWDZBQOSA-N
MW413.86 g/mol
LogP2.72
Rot. Bonds5

About (3S)-3-[7-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[7-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 121314503) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is (3S)-3-[7-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[7-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID121314503
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name(3S)-3-[7-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1ccc(CNc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)cc1Cl
InChIInChI=1S/C21H20ClN3O4/c1-29-18-7-5-12(9-15(18)22)10-23-16-4-2-3-13-14(16)11-25(21(13)28)17-6-8-19(26)24-20(17)27/h2-5,7,9,17,23H,6,8,10-11H2,1H3,(H,24,26,27)/t17-/m0/s1
InChIKeyIYKXCMAJRVIVJW-KRWDZBQOSA-N
XLogP2.72
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 159987516
(3R)-3-[7-[[4-[(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140915059
3-[7-(2-chloroethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 142407873
(3S)-3-deuterio-3-[7-[(3,4-dimethylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817361
3-deuterio-3-[7-[(3,5-dimethoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817986
3-[7-[[2-fluoro-3-(methylamino)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 121314565
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-N-methylacetamide
CID 171491512
3-[7-[(4-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 121314389
1-(3-chloro-4-methoxyphenyl)-3-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 135326053
3-deuterio-3-[7-[(3-fluoro-4-methylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817766
tert-butyl N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 130441784
3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]pyrazol-1-yl]propanoic acid
CID 156507322

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[7-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[7-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 121314503) is (3S)-3-[7-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[7-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[7-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1ccc(CNc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)cc1Cl.
What is the InChIKey of (3S)-3-[7-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is IYKXCMAJRVIVJW-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-29-18-7-5-12(9-15(18)22)10-23-16-4-2-3-13-14(16)11-25(21(13)28)17-6-8-19(26)24-20(17)27/h2-5,7,9,17,23H,6,8,10-11H2,1H3,(H,24,26,27)/t17-/m0/s1.
What are the key properties of (3S)-3-[7-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
(3S)-3-[7-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 413.86 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[7-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 121314503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).