(3aR,7aS)-2-[4-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C26H26N4O4S — CID 42590518

IUPAC(3aR,7aS)-2-[4-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCn1c(COc2ccccc2)nnc1SCC(=O)c1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1
InChIInChI=1S/C26H26N4O4S/c1-29-23(15-34-19-7-3-2-4-8-19)27-28-26(29)35-16-22(31)17-11-13-18(14-12-17)30-24(32)20-9-5-6-10-21(20)25(30)33/h2-4,7-8,11-14,20-21H,5-6,9-10,15-16H2,1H3/t20-,21+
InChIKeyRIGORQOSYOJSSX-OYRHEFFESA-N
MW490.59 g/mol
LogP4.05
Rot. Bonds8

About (3aR,7aS)-2-[4-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,7aS)-2-[4-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 42590518) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is (3aR,7aS)-2-[4-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[4-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID42590518
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Name(3aR,7aS)-2-[4-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCn1c(COc2ccccc2)nnc1SCC(=O)c1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1
InChIInChI=1S/C26H26N4O4S/c1-29-23(15-34-19-7-3-2-4-8-19)27-28-26(29)35-16-22(31)17-11-13-18(14-12-17)30-24(32)20-9-5-6-10-21(20)25(30)33/h2-4,7-8,11-14,20-21H,5-6,9-10,15-16H2,1H3/t20-,21+
InChIKeyRIGORQOSYOJSSX-OYRHEFFESA-N
XLogP4.05
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3aR,7aS)-2-[4-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

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CID 6495720
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CID 6498161
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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[4-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[4-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 42590518) is (3aR,7aS)-2-[4-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[4-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[4-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cn1c(COc2ccccc2)nnc1SCC(=O)c1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1.
What is the InChIKey of (3aR,7aS)-2-[4-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is RIGORQOSYOJSSX-OYRHEFFESA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-29-23(15-34-19-7-3-2-4-8-19)27-28-26(29)35-16-22(31)17-11-13-18(14-12-17)30-24(32)20-9-5-6-10-21(20)25(30)33/h2-4,7-8,11-14,20-21H,5-6,9-10,15-16H2,1H3/t20-,21+.
What are the key properties of (3aR,7aS)-2-[4-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,7aS)-2-[4-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 490.59 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[4-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 42590518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).