(3aR,5R,7aS)-2-(3-ethynylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C17H17NO2 — CID 7218118

IUPAC(3aR,5R,7aS)-2-(3-ethynylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESC#Cc1cccc(N2C(=O)[C@H]3CC[C@@H](C)C[C@H]3C2=O)c1
InChIInChI=1S/C17H17NO2/c1-3-12-5-4-6-13(10-12)18-16(19)14-8-7-11(2)9-15(14)17(18)20/h1,4-6,10-11,14-15H,7-9H2,2H3/t11-,14+,15-/m1/s1
InChIKeyCZBVMUVONLBKJE-BYCMXARLSA-N
MW267.33 g/mol
LogP2.59
Rot. Bonds1

About (3aR,5R,7aS)-2-(3-ethynylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,5R,7aS)-2-(3-ethynylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 7218118) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is (3aR,5R,7aS)-2-(3-ethynylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,5R,7aS)-2-(3-ethynylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID7218118
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name(3aR,5R,7aS)-2-(3-ethynylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESC#Cc1cccc(N2C(=O)[C@H]3CC[C@@H](C)C[C@H]3C2=O)c1
InChIInChI=1S/C17H17NO2/c1-3-12-5-4-6-13(10-12)18-16(19)14-8-7-11(2)9-15(14)17(18)20/h1,4-6,10-11,14-15H,7-9H2,2H3/t11-,14+,15-/m1/s1
InChIKeyCZBVMUVONLBKJE-BYCMXARLSA-N
XLogP2.59
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3aR,5R,7aS)-5-methyl-2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7297999
(3aR,5R,7aR)-5-methyl-2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7297998
3-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoic acid
CID 7074062
1-(3-ethynylphenyl)-4-methylpiperidine-2,6-dione
CID 62934823
(3aR,5S,7aR)-2-(3,4-dimethylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7124718
2-(3,5-dichlorophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2732388
(3aR,5S,7aS)-2-(3,5-dichlorophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7036031
3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzonitrile
CID 60790770
(3aR,5R,7aS)-2-(3,5-dichlorophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7218107
[3-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] thiophene-2-carboxylate
CID 7279949
2-(4-iodophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2732410
2-(4-hydroxyphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 3132078

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aS)-2-(3-ethynylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,5R,7aS)-2-(3-ethynylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 7218118) is (3aR,5R,7aS)-2-(3-ethynylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,5R,7aS)-2-(3-ethynylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,5R,7aS)-2-(3-ethynylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is C#Cc1cccc(N2C(=O)[C@H]3CC[C@@H](C)C[C@H]3C2=O)c1.
What is the InChIKey of (3aR,5R,7aS)-2-(3-ethynylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is CZBVMUVONLBKJE-BYCMXARLSA-N. The full InChI is InChI=1S/C17H17NO2/c1-3-12-5-4-6-13(10-12)18-16(19)14-8-7-11(2)9-15(14)17(18)20/h1,4-6,10-11,14-15H,7-9H2,2H3/t11-,14+,15-/m1/s1.
What are the key properties of (3aR,5R,7aS)-2-(3-ethynylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,5R,7aS)-2-(3-ethynylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 267.33 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aS)-2-(3-ethynylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 7218118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).