(3aS,4S,7aS)-4,6-dimethyl-2-[(1-methylpyridin-1-ium-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C17H21N2O2+ — CID 6952607

IUPAC(3aS,4S,7aS)-4,6-dimethyl-2-[(1-methylpyridin-1-ium-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C[C@H](C)[C@@H]2C(=O)N(Cc3ccc[n+](C)c3)C(=O)[C@H]2C1
InChIInChI=1S/C17H21N2O2/c1-11-7-12(2)15-14(8-11)16(20)19(17(15)21)10-13-5-4-6-18(3)9-13/h4-7,9,12,14-15H,8,10H2,1-3H3/q+1/t12-,14-,15-/m0/s1
InChIKeyPYBDZRRKYOKDCJ-QEJZJMRPSA-N
MW285.37 g/mol
LogP1.60
Rot. Bonds2

About (3aS,4S,7aS)-4,6-dimethyl-2-[(1-methylpyridin-1-ium-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4S,7aS)-4,6-dimethyl-2-[(1-methylpyridin-1-ium-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 6952607) has the molecular formula C17H21N2O2+ and a molecular weight of 285.37 g/mol. Its IUPAC name is (3aS,4S,7aS)-4,6-dimethyl-2-[(1-methylpyridin-1-ium-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4S,7aS)-4,6-dimethyl-2-[(1-methylpyridin-1-ium-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID6952607
Molecular FormulaC17H21N2O2+
Molecular Weight285.37 g/mol
Exact Mass285.16
IUPAC Name(3aS,4S,7aS)-4,6-dimethyl-2-[(1-methylpyridin-1-ium-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C[C@H](C)[C@@H]2C(=O)N(Cc3ccc[n+](C)c3)C(=O)[C@H]2C1
InChIInChI=1S/C17H21N2O2/c1-11-7-12(2)15-14(8-11)16(20)19(17(15)21)10-13-5-4-6-18(3)9-13/h4-7,9,12,14-15H,8,10H2,1-3H3/q+1/t12-,14-,15-/m0/s1
InChIKeyPYBDZRRKYOKDCJ-QEJZJMRPSA-N
XLogP1.60
TPSA41.26 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[(3aR,4R,7aR)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propyl-dimethylazanium
CID 11881886
3-[(3aR,4R,7aS)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propyl-trimethylazanium
CID 927436
(2S)-2-[(3aR,4R,7aS)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-phenylpropanoic acid
CID 932993
(3aS,7aR)-2-benzyl-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 739301
(3aR,4R,7aS)-4,6-dimethyl-2-pyridin-3-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 927731
(4aR,5S,8aS)-5,7-dimethyl-3-phenyl-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione
CID 11880345
methyl 4-[[(3aR,7aS)-4-tert-butyl-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]methyl]benzoate
CID 11090015
(3aR,5aS,8R,9S,9aR,9bS)-2-benzyl-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione
CID 16758790
5-benzyl-3-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 46941614
(3aS,7aR)-2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 795274
(3aS,5R,7aS)-2-benzyl-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124713956
(3aS,7aS)-2-[(3-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98346033

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aS)-4,6-dimethyl-2-[(1-methylpyridin-1-ium-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4S,7aS)-4,6-dimethyl-2-[(1-methylpyridin-1-ium-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 6952607) is (3aS,4S,7aS)-4,6-dimethyl-2-[(1-methylpyridin-1-ium-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4S,7aS)-4,6-dimethyl-2-[(1-methylpyridin-1-ium-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4S,7aS)-4,6-dimethyl-2-[(1-methylpyridin-1-ium-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=C[C@H](C)[C@@H]2C(=O)N(Cc3ccc[n+](C)c3)C(=O)[C@H]2C1.
What is the InChIKey of (3aS,4S,7aS)-4,6-dimethyl-2-[(1-methylpyridin-1-ium-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is PYBDZRRKYOKDCJ-QEJZJMRPSA-N. The full InChI is InChI=1S/C17H21N2O2/c1-11-7-12(2)15-14(8-11)16(20)19(17(15)21)10-13-5-4-6-18(3)9-13/h4-7,9,12,14-15H,8,10H2,1-3H3/q+1/t12-,14-,15-/m0/s1.
What are the key properties of (3aS,4S,7aS)-4,6-dimethyl-2-[(1-methylpyridin-1-ium-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4S,7aS)-4,6-dimethyl-2-[(1-methylpyridin-1-ium-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 285.37 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aS)-4,6-dimethyl-2-[(1-methylpyridin-1-ium-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 6952607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).