N-[7-(2,3-dimethoxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-4-(2-morpholin-4-ylethoxy)benzamide

C29H31N3O6 — CID 122639089

IUPACN-[7-(2,3-dimethoxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-4-(2-morpholin-4-ylethoxy)benzamide
SMILESCOc1cccc(-c2ccc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)c3c2CNC3=O)c1OC
InChIInChI=1S/C29H31N3O6/c1-35-25-5-3-4-22(27(25)36-2)21-10-11-24(26-23(21)18-30-29(26)34)31-28(33)19-6-8-20(9-7-19)38-17-14-32-12-15-37-16-13-32/h3-11H,12-18H2,1-2H3,(H,30,34)(H,31,33)
InChIKeyMJPXJLIJEAIHDX-UHFFFAOYSA-N
MW517.58 g/mol
LogP3.58
Rot. Bonds9

About N-[7-(2,3-dimethoxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-4-(2-morpholin-4-ylethoxy)benzamide

N-[7-(2,3-dimethoxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-4-(2-morpholin-4-ylethoxy)benzamide (PubChem CID 122639089) has the molecular formula C29H31N3O6 and a molecular weight of 517.58 g/mol. Its IUPAC name is N-[7-(2,3-dimethoxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-4-(2-morpholin-4-ylethoxy)benzamide.

Molecular Properties

Compound NameN-[7-(2,3-dimethoxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-4-(2-morpholin-4-ylethoxy)benzamide
PubChem CID122639089
Molecular FormulaC29H31N3O6
Molecular Weight517.58 g/mol
Exact Mass517.22
IUPAC NameN-[7-(2,3-dimethoxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-4-(2-morpholin-4-ylethoxy)benzamide
SMILESCOc1cccc(-c2ccc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)c3c2CNC3=O)c1OC
InChIInChI=1S/C29H31N3O6/c1-35-25-5-3-4-22(27(25)36-2)21-10-11-24(26-23(21)18-30-29(26)34)31-28(33)19-6-8-20(9-7-19)38-17-14-32-12-15-37-16-13-32/h3-11H,12-18H2,1-2H3,(H,30,34)(H,31,33)
InChIKeyMJPXJLIJEAIHDX-UHFFFAOYSA-N
XLogP3.58
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[7-(2,3-dimethoxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-4-morpholin-4-ylbenzamide
CID 122639395
N-[7-(2,3-dimethoxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-4-[3-(4-methylpiperazin-1-yl)propylamino]benzamide
CID 122639476
3-(2,3-dimethoxyphenyl)-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]benzamide
CID 59553486
3,4-dimethoxy-N-(3-oxo-7-phenyl-1,2-dihydroisoindol-4-yl)benzamide
CID 122639366
4-methoxy-N-[4-(2-morpholin-4-ylethoxy)phenyl]-3-phenylmethoxybenzamide
CID 141436173
N-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-6-oxopyridine-3-carboxamide
CID 53040738
4-cyano-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]benzamide
CID 59553360
4-(dimethylamino)-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]benzamide
CID 59553215
N-[7-(furan-2-yl)-3-oxo-1,2-dihydroisoindol-4-yl]-4-(2-methoxyethylamino)benzamide
CID 122639060
4-methoxy-N-[3,4,5-trimethoxy-2-(4-morpholin-4-ylbutanoyl)phenyl]benzamide
CID 147839137
2-morpholin-4-ylethyl N-(2-methoxyphenyl)carbamate
CID 3087022
N-[(Z)-1-[4-(2-morpholin-4-ylethoxy)phenyl]propylideneamino]benzamide
CID 5455254

Frequently Asked Questions

What is the IUPAC name of N-[7-(2,3-dimethoxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-4-(2-morpholin-4-ylethoxy)benzamide?
The IUPAC name of N-[7-(2,3-dimethoxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-4-(2-morpholin-4-ylethoxy)benzamide (CID 122639089) is N-[7-(2,3-dimethoxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-4-(2-morpholin-4-ylethoxy)benzamide.
What is the SMILES notation for N-[7-(2,3-dimethoxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-4-(2-morpholin-4-ylethoxy)benzamide?
The canonical SMILES for N-[7-(2,3-dimethoxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-4-(2-morpholin-4-ylethoxy)benzamide is COc1cccc(-c2ccc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)c3c2CNC3=O)c1OC.
What is the InChIKey of N-[7-(2,3-dimethoxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-4-(2-morpholin-4-ylethoxy)benzamide?
The InChIKey is MJPXJLIJEAIHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O6/c1-35-25-5-3-4-22(27(25)36-2)21-10-11-24(26-23(21)18-30-29(26)34)31-28(33)19-6-8-20(9-7-19)38-17-14-32-12-15-37-16-13-32/h3-11H,12-18H2,1-2H3,(H,30,34)(H,31,33).
What are the key properties of N-[7-(2,3-dimethoxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-4-(2-morpholin-4-ylethoxy)benzamide?
N-[7-(2,3-dimethoxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-4-(2-morpholin-4-ylethoxy)benzamide has a molecular weight of 517.58 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2,3-dimethoxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-4-(2-morpholin-4-ylethoxy)benzamide is sourced from PubChem (CID 122639089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).