[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium

C18H25N2O3+ — CID 7911380

IUPAC[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium
SMILESCOc1ccc(C[NH+](C)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1
InChIInChI=1S/C18H24N2O3/c1-19(11-13-7-9-14(23-2)10-8-13)12-20-17(21)15-5-3-4-6-16(15)18(20)22/h7-10,15-16H,3-6,11-12H2,1-2H3/p+1/t15-,16+
InChIKeyHZQJJLFDORJZJK-IYBDPMFKSA-O
MW317.41 g/mol
LogP0.84
Rot. Bonds5

About [(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium

[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium (PubChem CID 7911380) has the molecular formula C18H25N2O3+ and a molecular weight of 317.41 g/mol. Its IUPAC name is [(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium
PubChem CID7911380
Molecular FormulaC18H25N2O3+
Molecular Weight317.41 g/mol
Exact Mass317.19
IUPAC Name[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium
SMILESCOc1ccc(C[NH+](C)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1
InChIInChI=1S/C18H24N2O3/c1-19(11-13-7-9-14(23-2)10-8-13)12-20-17(21)15-5-3-4-6-16(15)18(20)22/h7-10,15-16H,3-6,11-12H2,1-2H3/p+1/t15-,16+
InChIKeyHZQJJLFDORJZJK-IYBDPMFKSA-O
XLogP0.84
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aS,7aS)-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11918745
(3aR,7aR)-2-[(4-methoxyanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2247597
(4-tert-butylphenyl)methyl-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-methylazanium
CID 9244393
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 2710099
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 2710098
[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-(1,3-benzothiazol-2-ylmethyl)-methylazanium
CID 11938525
(3-cyclopentyl-2,4,5-trioxoimidazolidin-1-yl)methyl-cyclopropyl-[(4-methoxyphenyl)methyl]azanium
CID 9281758
(3aR,7aR)-2-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9171344
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylpropanamide
CID 24682483
benzyl-[[(4S)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-methylazanium
CID 9169331
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2513782
(4-chlorophenyl)methyl-[[(4R)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-methylazanium
CID 9170540

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium?
The IUPAC name of [(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium (CID 7911380) is [(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for [(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium?
The canonical SMILES for [(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium is COc1ccc(C[NH+](C)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1.
What is the InChIKey of [(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium?
The InChIKey is HZQJJLFDORJZJK-IYBDPMFKSA-O. The full InChI is InChI=1S/C18H24N2O3/c1-19(11-13-7-9-14(23-2)10-8-13)12-20-17(21)15-5-3-4-6-16(15)18(20)22/h7-10,15-16H,3-6,11-12H2,1-2H3/p+1/t15-,16+.
What are the key properties of [(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium?
[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium has a molecular weight of 317.41 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 7911380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).