(3aS,5S,7aR)-5-amino-2-(4-isocyano-3-methylphenyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C18H19N3O3 — CID 58757305

IUPAC(3aS,5S,7aR)-5-amino-2-(4-isocyano-3-methylphenyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILES[C-]#[N+]c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)OC3(C)C[C@@H]2N)cc1C
InChIInChI=1S/C18H19N3O3/c1-9-7-10(5-6-11(9)20-4)21-15(22)13-14(16(21)23)18(3)12(19)8-17(13,2)24-18/h5-7,12-14H,8,19H2,1-3H3/t12-,13-,14+,17?,18?/m0/s1
InChIKeyKUCDCNVZGGKVPT-SHEHLUNASA-N
MW325.37 g/mol
LogP1.93
Rot. Bonds1

About (3aS,5S,7aR)-5-amino-2-(4-isocyano-3-methylphenyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aS,5S,7aR)-5-amino-2-(4-isocyano-3-methylphenyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 58757305) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is (3aS,5S,7aR)-5-amino-2-(4-isocyano-3-methylphenyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,5S,7aR)-5-amino-2-(4-isocyano-3-methylphenyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID58757305
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name(3aS,5S,7aR)-5-amino-2-(4-isocyano-3-methylphenyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILES[C-]#[N+]c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)OC3(C)C[C@@H]2N)cc1C
InChIInChI=1S/C18H19N3O3/c1-9-7-10(5-6-11(9)20-4)21-15(22)13-14(16(21)23)18(3)12(19)8-17(13,2)24-18/h5-7,12-14H,8,19H2,1-3H3/t12-,13-,14+,17?,18?/m0/s1
InChIKeyKUCDCNVZGGKVPT-SHEHLUNASA-N
XLogP1.93
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3aS,5R,7aR)-5-(hydroxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile;(3aS,5R,7aR)-5-(hydroxymethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 157118852
(3aR,5S,7aS)-5-hydroxy-2-(5-isocyano-4-methyl-2-pyridinyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 58746038
2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione
CID 59799953
(3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-2-[4-methyl-3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 170262457
(3aR,4R,5S,7R,7aS)-2-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 59858064
(3aR,5S,7aS)-2-(5-fluoro-6-isocyano-3-pyridinyl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 59858072
(3aR,5S,7aS)-2-(2,1,3-benzoxadiazol-5-yl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 10125806
4-[(3aR,4R,5R,7R,7aS)-5-amino-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methyl-2-(trifluoromethyl)benzonitrile
CID 170262492
4-[(1S,2R,6R,8S,9S)-9-amino-1,8-dimethyl-3,5-dioxo-11-oxa-4-azatricyclo[6.2.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 156861367
4-[(3aS,4S,5S,7S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 68541011
4-[(3aS,5S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(fluoromethyl)benzonitrile
CID 70917578
4-[(3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 23394951

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,7aR)-5-amino-2-(4-isocyano-3-methylphenyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,5S,7aR)-5-amino-2-(4-isocyano-3-methylphenyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 58757305) is (3aS,5S,7aR)-5-amino-2-(4-isocyano-3-methylphenyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,5S,7aR)-5-amino-2-(4-isocyano-3-methylphenyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,5S,7aR)-5-amino-2-(4-isocyano-3-methylphenyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is [C-]#[N+]c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)OC3(C)C[C@@H]2N)cc1C.
What is the InChIKey of (3aS,5S,7aR)-5-amino-2-(4-isocyano-3-methylphenyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is KUCDCNVZGGKVPT-SHEHLUNASA-N. The full InChI is InChI=1S/C18H19N3O3/c1-9-7-10(5-6-11(9)20-4)21-15(22)13-14(16(21)23)18(3)12(19)8-17(13,2)24-18/h5-7,12-14H,8,19H2,1-3H3/t12-,13-,14+,17?,18?/m0/s1.
What are the key properties of (3aS,5S,7aR)-5-amino-2-(4-isocyano-3-methylphenyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aS,5S,7aR)-5-amino-2-(4-isocyano-3-methylphenyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 325.37 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,7aR)-5-amino-2-(4-isocyano-3-methylphenyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 58757305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).