(3aR,7aR)-2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C20H26N2O4 — CID 6363602

IUPAC(3aR,7aR)-2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc(CCN(C)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1OC
InChIInChI=1S/C20H26N2O4/c1-21(11-10-14-8-9-17(25-2)18(12-14)26-3)13-22-19(23)15-6-4-5-7-16(15)20(22)24/h4-5,8-9,12,15-16H,6-7,10-11,13H2,1-3H3/t15-,16-/m1/s1
InChIKeyFBUPFNDYMPISHA-HZPDHXFCSA-N
MW358.44 g/mol
LogP2.09
Rot. Bonds7

About (3aR,7aR)-2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aR)-2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 6363602) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is (3aR,7aR)-2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID6363602
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name(3aR,7aR)-2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc(CCN(C)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1OC
InChIInChI=1S/C20H26N2O4/c1-21(11-10-14-8-9-17(25-2)18(12-14)26-3)13-22-19(23)15-6-4-5-7-16(15)20(22)24/h4-5,8-9,12,15-16H,6-7,10-11,13H2,1-3H3/t15-,16-/m1/s1
InChIKeyFBUPFNDYMPISHA-HZPDHXFCSA-N
XLogP2.09
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.09
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

(3aR,7aS)-2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9234352
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide
CID 25387610
(6S,10S)-3-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-6,10-dimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 34525393
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide
CID 55350879
2-(3,4-dimethoxyphenyl)-N-ethyl-N-methylethanamine
CID 18789952
2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one
CID 158778452
3-(4-chlorophenyl)-1-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-4-methylimidazol-2-one
CID 56522246
2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 2842584
2-(3,4-dimethoxyphenyl)-N-methyl-N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]ethanamine
CID 124753174
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol
CID 115225219
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
CID 10870149
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-en-1-amine
CID 172866554

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 6363602) is (3aR,7aR)-2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COc1ccc(CCN(C)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1OC.
What is the InChIKey of (3aR,7aR)-2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is FBUPFNDYMPISHA-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-21(11-10-14-8-9-17(25-2)18(12-14)26-3)13-22-19(23)15-6-4-5-7-16(15)20(22)24/h4-5,8-9,12,15-16H,6-7,10-11,13H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of (3aR,7aR)-2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 358.44 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 6363602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).