(3aS,4R,7S,7aR)-2-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C18H18N4O3 — CID 51428257

IUPAC(3aS,4R,7S,7aR)-2-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCc1ccc(Cn2cnc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3CC[C@@H]4O3)n2)cc1
InChIInChI=1S/C18H18N4O3/c1-10-2-4-11(5-3-10)8-21-9-19-18(20-21)22-16(23)14-12-6-7-13(25-12)15(14)17(22)24/h2-5,9,12-15H,6-8H2,1H3/t12-,13+,14-,15+
InChIKeyKCDNGGLMXIMIEC-NMWPEEMBSA-N
MW338.37 g/mol
LogP1.30
Rot. Bonds3

About (3aS,4R,7S,7aR)-2-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

(3aS,4R,7S,7aR)-2-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 51428257) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is (3aS,4R,7S,7aR)-2-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7S,7aR)-2-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID51428257
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name(3aS,4R,7S,7aR)-2-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCc1ccc(Cn2cnc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3CC[C@@H]4O3)n2)cc1
InChIInChI=1S/C18H18N4O3/c1-10-2-4-11(5-3-10)8-21-9-19-18(20-21)22-16(23)14-12-6-7-13(25-12)15(14)17(22)24/h2-5,9,12-15H,6-8H2,1H3/t12-,13+,14-,15+
InChIKeyKCDNGGLMXIMIEC-NMWPEEMBSA-N
XLogP1.30
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7S,7aR)-2-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7S,7aR)-2-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 51428257) is (3aS,4R,7S,7aR)-2-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7S,7aR)-2-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7S,7aR)-2-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is Cc1ccc(Cn2cnc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3CC[C@@H]4O3)n2)cc1.
What is the InChIKey of (3aS,4R,7S,7aR)-2-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is KCDNGGLMXIMIEC-NMWPEEMBSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-10-2-4-11(5-3-10)8-21-9-19-18(20-21)22-16(23)14-12-6-7-13(25-12)15(14)17(22)24/h2-5,9,12-15H,6-8H2,1H3/t12-,13+,14-,15+.
What are the key properties of (3aS,4R,7S,7aR)-2-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,7S,7aR)-2-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 338.37 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7S,7aR)-2-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 51428257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).