N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-chloro-N-[2-(3-methoxyphenyl)-2-oxoethyl]benzamide

C24H21ClN2O5 — CID 51578367

IUPACN-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-chloro-N-[2-(3-methoxyphenyl)-2-oxoethyl]benzamide
SMILESCOc1cccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1
InChIInChI=1S/C24H21ClN2O5/c1-32-18-6-4-5-16(13-18)21(28)14-26(22(29)15-9-11-17(25)12-10-15)27-23(30)19-7-2-3-8-20(19)24(27)31/h2-6,9-13,19-20H,7-8,14H2,1H3/t19-,20-/m0/s1
InChIKeyVTMGKBOOFLTQIP-PMACEKPBSA-N
MW452.89 g/mol
LogP3.54
Rot. Bonds6

About N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-chloro-N-[2-(3-methoxyphenyl)-2-oxoethyl]benzamide

N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-chloro-N-[2-(3-methoxyphenyl)-2-oxoethyl]benzamide (PubChem CID 51578367) has the molecular formula C24H21ClN2O5 and a molecular weight of 452.89 g/mol. Its IUPAC name is N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-chloro-N-[2-(3-methoxyphenyl)-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-chloro-N-[2-(3-methoxyphenyl)-2-oxoethyl]benzamide
PubChem CID51578367
Molecular FormulaC24H21ClN2O5
Molecular Weight452.89 g/mol
Exact Mass452.11
IUPAC NameN-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-chloro-N-[2-(3-methoxyphenyl)-2-oxoethyl]benzamide
SMILESCOc1cccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1
InChIInChI=1S/C24H21ClN2O5/c1-32-18-6-4-5-16(13-18)21(28)14-26(22(29)15-9-11-17(25)12-10-15)27-23(30)19-7-2-3-8-20(19)24(27)31/h2-6,9-13,19-20H,7-8,14H2,1H3/t19-,20-/m0/s1
InChIKeyVTMGKBOOFLTQIP-PMACEKPBSA-N
XLogP3.54
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.89
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[2-(2,4-dichlorophenyl)-2-oxoethyl]benzamide
CID 28985059
N-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3,4-dichloro-N-phenacylbenzamide
CID 92543088
[2-(3-methoxyphenyl)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 7275484
N-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(4-chlorophenyl)methyl]benzamide
CID 124579351
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CID 3976777
3-[2-(3-methoxyphenyl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64835683
4-chloro-N-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(4-methylphenyl)-2-oxoethyl]benzamide
CID 124716876
2-(3-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4577746
N-[(3aR,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-bromophenyl)-2-oxoethyl]-3,4-dichlorobenzamide
CID 98107086
[(1R,2R)-2-(4-chlorophenyl)cyclopropyl]-(3-methoxyphenyl)methanone
CID 1471626
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CID 54909682

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-chloro-N-[2-(3-methoxyphenyl)-2-oxoethyl]benzamide?
The IUPAC name of N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-chloro-N-[2-(3-methoxyphenyl)-2-oxoethyl]benzamide (CID 51578367) is N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-chloro-N-[2-(3-methoxyphenyl)-2-oxoethyl]benzamide.
What is the SMILES notation for N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-chloro-N-[2-(3-methoxyphenyl)-2-oxoethyl]benzamide?
The canonical SMILES for N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-chloro-N-[2-(3-methoxyphenyl)-2-oxoethyl]benzamide is COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1.
What is the InChIKey of N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-chloro-N-[2-(3-methoxyphenyl)-2-oxoethyl]benzamide?
The InChIKey is VTMGKBOOFLTQIP-PMACEKPBSA-N. The full InChI is InChI=1S/C24H21ClN2O5/c1-32-18-6-4-5-16(13-18)21(28)14-26(22(29)15-9-11-17(25)12-10-15)27-23(30)19-7-2-3-8-20(19)24(27)31/h2-6,9-13,19-20H,7-8,14H2,1H3/t19-,20-/m0/s1.
What are the key properties of N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-chloro-N-[2-(3-methoxyphenyl)-2-oxoethyl]benzamide?
N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-chloro-N-[2-(3-methoxyphenyl)-2-oxoethyl]benzamide has a molecular weight of 452.89 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-chloro-N-[2-(3-methoxyphenyl)-2-oxoethyl]benzamide is sourced from PubChem (CID 51578367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).