(3aR,7aS)-2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C20H26N2O4 — CID 9234352

IUPAC(3aR,7aS)-2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1cc(C)c(CN(C)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1OC
InChIInChI=1S/C20H26N2O4/c1-13-9-17(25-3)18(26-4)10-14(13)11-21(2)12-22-19(23)15-7-5-6-8-16(15)20(22)24/h5-6,9-10,15-16H,7-8,11-12H2,1-4H3/t15-,16+
InChIKeyYJOYWVVDQIKHPK-IYBDPMFKSA-N
MW358.44 g/mol
LogP2.35
Rot. Bonds6

About (3aR,7aS)-2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aS)-2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 9234352) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is (3aR,7aS)-2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID9234352
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name(3aR,7aS)-2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1cc(C)c(CN(C)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1OC
InChIInChI=1S/C20H26N2O4/c1-13-9-17(25-3)18(26-4)10-14(13)11-21(2)12-22-19(23)15-7-5-6-8-16(15)20(22)24/h5-6,9-10,15-16H,7-8,11-12H2,1-4H3/t15-,16+
InChIKeyYJOYWVVDQIKHPK-IYBDPMFKSA-N
XLogP2.35
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.35
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

2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]isoindole-1,3-dione
CID 9234059
(3aR,7aR)-2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6363602
1-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-5-methylindole-2,3-dione
CID 9234389
1-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-5-ethylindole-2,3-dione
CID 9234654
(5S,6S)-3-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 11938004
3-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propan-1-ol
CID 115216939
[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methanol
CID 115229170
(3aS,7aS)-2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11938516
2-[(4-bromo-2,5-dimethoxyphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 42988070
(3aS,7aS)-2-[[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11927726
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide
CID 25387610
2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 9234677

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 9234352) is (3aR,7aS)-2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COc1cc(C)c(CN(C)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1OC.
What is the InChIKey of (3aR,7aS)-2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is YJOYWVVDQIKHPK-IYBDPMFKSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-13-9-17(25-3)18(26-4)10-14(13)11-21(2)12-22-19(23)15-7-5-6-8-16(15)20(22)24/h5-6,9-10,15-16H,7-8,11-12H2,1-4H3/t15-,16+.
What are the key properties of (3aR,7aS)-2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aS)-2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 358.44 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 9234352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).