(3aR,7aS)-2-(5,6-dimethoxy-1H-indazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C17H17N3O4 — CID 110170048

IUPAC(3aR,7aS)-2-(5,6-dimethoxy-1H-indazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1cc2[nH]nc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2cc1OC
InChIInChI=1S/C17H17N3O4/c1-23-13-7-11-12(8-14(13)24-2)18-19-15(11)20-16(21)9-5-3-4-6-10(9)17(20)22/h3-4,7-10H,5-6H2,1-2H3,(H,18,19)/t9-,10+
InChIKeyGZIJVTQJTMQPJH-AOOOYVTPSA-N
MW327.34 g/mol
LogP2.04
Rot. Bonds3

About (3aR,7aS)-2-(5,6-dimethoxy-1H-indazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aS)-2-(5,6-dimethoxy-1H-indazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 110170048) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is (3aR,7aS)-2-(5,6-dimethoxy-1H-indazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-(5,6-dimethoxy-1H-indazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID110170048
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name(3aR,7aS)-2-(5,6-dimethoxy-1H-indazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1cc2[nH]nc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2cc1OC
InChIInChI=1S/C17H17N3O4/c1-23-13-7-11-12(8-14(13)24-2)18-19-15(11)20-16(21)9-5-3-4-6-10(9)17(20)22/h3-4,7-10H,5-6H2,1-2H3,(H,18,19)/t9-,10+
InChIKeyGZIJVTQJTMQPJH-AOOOYVTPSA-N
XLogP2.04
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.04
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-(5,6-dimethoxy-1H-indazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-(5,6-dimethoxy-1H-indazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 110170048) is (3aR,7aS)-2-(5,6-dimethoxy-1H-indazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-(5,6-dimethoxy-1H-indazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-(5,6-dimethoxy-1H-indazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COc1cc2[nH]nc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2cc1OC.
What is the InChIKey of (3aR,7aS)-2-(5,6-dimethoxy-1H-indazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is GZIJVTQJTMQPJH-AOOOYVTPSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-23-13-7-11-12(8-14(13)24-2)18-19-15(11)20-16(21)9-5-3-4-6-10(9)17(20)22/h3-4,7-10H,5-6H2,1-2H3,(H,18,19)/t9-,10+.
What are the key properties of (3aR,7aS)-2-(5,6-dimethoxy-1H-indazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aS)-2-(5,6-dimethoxy-1H-indazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 327.34 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(5,6-dimethoxy-1H-indazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 110170048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).