7-[2-(dimethylamino)ethyl]-6-hydroxy-4-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one

C21H26N2O3 — CID 163221589

IUPAC7-[2-(dimethylamino)ethyl]-6-hydroxy-4-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one
SMILESCOc1cc(O)c(CCN(C)C)c2c1CN(CCc1ccccc1)C2=O
InChIInChI=1S/C21H26N2O3/c1-22(2)11-10-16-18(24)13-19(26-3)17-14-23(21(25)20(16)17)12-9-15-7-5-4-6-8-15/h4-8,13,24H,9-12,14H2,1-3H3
InChIKeyNERAAFWBIFCXMM-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.70
Rot. Bonds7

About 7-[2-(dimethylamino)ethyl]-6-hydroxy-4-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one

7-[2-(dimethylamino)ethyl]-6-hydroxy-4-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one (PubChem CID 163221589) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 7-[2-(dimethylamino)ethyl]-6-hydroxy-4-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name7-[2-(dimethylamino)ethyl]-6-hydroxy-4-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one
PubChem CID163221589
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name7-[2-(dimethylamino)ethyl]-6-hydroxy-4-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one
SMILESCOc1cc(O)c(CCN(C)C)c2c1CN(CCc1ccccc1)C2=O
InChIInChI=1S/C21H26N2O3/c1-22(2)11-10-16-18(24)13-19(26-3)17-14-23(21(25)20(16)17)12-9-15-7-5-4-6-8-15/h4-8,13,24H,9-12,14H2,1-3H3
InChIKeyNERAAFWBIFCXMM-UHFFFAOYSA-N
XLogP2.70
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(dimethylamino)ethyl]-6-hydroxy-4-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one?
The IUPAC name of 7-[2-(dimethylamino)ethyl]-6-hydroxy-4-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one (CID 163221589) is 7-[2-(dimethylamino)ethyl]-6-hydroxy-4-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one.
What is the SMILES notation for 7-[2-(dimethylamino)ethyl]-6-hydroxy-4-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one?
The canonical SMILES for 7-[2-(dimethylamino)ethyl]-6-hydroxy-4-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one is COc1cc(O)c(CCN(C)C)c2c1CN(CCc1ccccc1)C2=O.
What is the InChIKey of 7-[2-(dimethylamino)ethyl]-6-hydroxy-4-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one?
The InChIKey is NERAAFWBIFCXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-22(2)11-10-16-18(24)13-19(26-3)17-14-23(21(25)20(16)17)12-9-15-7-5-4-6-8-15/h4-8,13,24H,9-12,14H2,1-3H3.
What are the key properties of 7-[2-(dimethylamino)ethyl]-6-hydroxy-4-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one?
7-[2-(dimethylamino)ethyl]-6-hydroxy-4-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one has a molecular weight of 354.45 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(dimethylamino)ethyl]-6-hydroxy-4-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one is sourced from PubChem (CID 163221589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).