(3aR,7aS)-2-[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C18H18N4O3 — CID 16654900

IUPAC(3aR,7aS)-2-[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc(Cc2nc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)n[nH]2)cc1
InChIInChI=1S/C18H18N4O3/c1-25-12-8-6-11(7-9-12)10-15-19-18(21-20-15)22-16(23)13-4-2-3-5-14(13)17(22)24/h2-3,6-9,13-14H,4-5,10H2,1H3,(H,19,20,21)/t13-,14+
InChIKeyVNXQRDLYOJREOX-OKILXGFUSA-N
MW338.37 g/mol
LogP1.86
Rot. Bonds4

About (3aR,7aS)-2-[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aS)-2-[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 16654900) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is (3aR,7aS)-2-[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID16654900
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name(3aR,7aS)-2-[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc(Cc2nc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)n[nH]2)cc1
InChIInChI=1S/C18H18N4O3/c1-25-12-8-6-11(7-9-12)10-15-19-18(21-20-15)22-16(23)13-4-2-3-5-14(13)17(22)24/h2-3,6-9,13-14H,4-5,10H2,1H3,(H,19,20,21)/t13-,14+
InChIKeyVNXQRDLYOJREOX-OKILXGFUSA-N
XLogP1.86
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.86
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 16654900) is (3aR,7aS)-2-[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COc1ccc(Cc2nc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)n[nH]2)cc1.
What is the InChIKey of (3aR,7aS)-2-[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is VNXQRDLYOJREOX-OKILXGFUSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-25-12-8-6-11(7-9-12)10-15-19-18(21-20-15)22-16(23)13-4-2-3-5-14(13)17(22)24/h2-3,6-9,13-14H,4-5,10H2,1H3,(H,19,20,21)/t13-,14+.
What are the key properties of (3aR,7aS)-2-[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aS)-2-[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 338.37 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 16654900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).