(3aS,7aS)-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C18H24N2O3 — CID 11918745

IUPAC(3aS,7aS)-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCOc1ccc(CN(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/t15-,16-/m0/s1
InChIKeyHZQJJLFDORJZJK-HOTGVXAUSA-N
MW316.40 g/mol
LogP2.26
Rot. Bonds5

About (3aS,7aS)-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aS,7aS)-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 11918745) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is (3aS,7aS)-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID11918745
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name(3aS,7aS)-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCOc1ccc(CN(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/t15-,16-/m0/s1
InChIKeyHZQJJLFDORJZJK-HOTGVXAUSA-N
XLogP2.26
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium
CID 7911380
(3aS,7aS)-2-[[(3-chlorophenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11906580
(3aR,7aR)-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9281694
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylpropanamide
CID 24682483
(3aR,7aR)-2-[(4-methoxyanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2247597
N-cycloheptyl-N'-[(4-methoxyphenyl)methyl]-N'-methylethane-1,2-diamine
CID 62575486
(3aR,7aS)-2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9171902
(3aS,7aS)-2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11938516
1-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-(4-methoxyphenyl)imidazolidine-2,4,5-trione
CID 9241351
N-cyclopentyl-N'-[(4-methoxyphenyl)methyl]-N'-methylpropane-1,3-diamine
CID 62563443
4-[[(4-methoxyphenyl)methyl-methylamino]methyl]cyclohexan-1-one
CID 115240195
N-[(4-methoxyphenyl)methyl]-N-methyl-2-pyrrolidin-2-ylethanamine
CID 61418183

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 11918745) is (3aS,7aS)-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is COc1ccc(CN(C)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1.
What is the InChIKey of (3aS,7aS)-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is HZQJJLFDORJZJK-HOTGVXAUSA-N. 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/t15-,16-/m0/s1.
What are the key properties of (3aS,7aS)-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,7aS)-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 316.40 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 11918745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).