(3aS,7aS)-2-[[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C25H28N2O5S — CID 98296286

IUPAC(3aS,7aS)-2-[[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCOc1ccc(CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)N1CCCc2ccccc21
InChIInChI=1S/C25H28N2O5S/c1-32-22-13-12-17(16-26-24(28)19-9-3-4-10-20(19)25(26)29)15-23(22)33(30,31)27-14-6-8-18-7-2-5-11-21(18)27/h2,5,7,11-13,15,19-20H,3-4,6,8-10,14,16H2,1H3/t19-,20-/m0/s1
InChIKeySPXBWJFVJWUISF-PMACEKPBSA-N
MW468.58 g/mol
LogP3.51
Rot. Bonds5

About (3aS,7aS)-2-[[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aS,7aS)-2-[[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 98296286) has the molecular formula C25H28N2O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is (3aS,7aS)-2-[[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID98296286
Molecular FormulaC25H28N2O5S
Molecular Weight468.58 g/mol
Exact Mass468.17
IUPAC Name(3aS,7aS)-2-[[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCOc1ccc(CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)N1CCCc2ccccc21
InChIInChI=1S/C25H28N2O5S/c1-32-22-13-12-17(16-26-24(28)19-9-3-4-10-20(19)25(26)29)15-23(22)33(30,31)27-14-6-8-18-7-2-5-11-21(18)27/h2,5,7,11-13,15,19-20H,3-4,6,8-10,14,16H2,1H3/t19-,20-/m0/s1
InChIKeySPXBWJFVJWUISF-PMACEKPBSA-N
XLogP3.51
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,7aS)-2-[[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Related Compounds

(3aR,7aR)-2-[[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 99768692
(3aR,7aR)-2-[[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methylphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 99768681
(3aS,7aS)-2-[[3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98226607
(3aR,7aS)-2-[[3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98226606
(3aR,7aS)-2-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98296377
(3aR,7aR)-2-[[3-(4-ethylpiperazin-1-yl)sulfonyl-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92888507
5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide
CID 46296349
2-[[3-(2-ethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 50769270
1-(2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline
CID 51169545
1-(5-chloro-2-methoxyphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine
CID 86621011
N-cyclooctyl-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide
CID 46296321
5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-2-methoxy-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 98296383

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 98296286) is (3aS,7aS)-2-[[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is COc1ccc(CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)N1CCCc2ccccc21.
What is the InChIKey of (3aS,7aS)-2-[[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is SPXBWJFVJWUISF-PMACEKPBSA-N. The full InChI is InChI=1S/C25H28N2O5S/c1-32-22-13-12-17(16-26-24(28)19-9-3-4-10-20(19)25(26)29)15-23(22)33(30,31)27-14-6-8-18-7-2-5-11-21(18)27/h2,5,7,11-13,15,19-20H,3-4,6,8-10,14,16H2,1H3/t19-,20-/m0/s1.
What are the key properties of (3aS,7aS)-2-[[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,7aS)-2-[[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 468.58 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 98296286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).