(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-methylsulfanyl-N-quinolin-8-ylbutanamide

C22H25N3O3S — CID 124772166

IUPAC(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-methylsulfanyl-N-quinolin-8-ylbutanamide
SMILESCSCC[C@H](C(=O)Nc1cccc2cccnc12)N1C(=O)[C@@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C22H25N3O3S/c1-29-13-11-18(25-21(27)15-8-2-3-9-16(15)22(25)28)20(26)24-17-10-4-6-14-7-5-12-23-19(14)17/h4-7,10,12,15-16,18H,2-3,8-9,11,13H2,1H3,(H,24,26)/t15-,16-,18-/m1/s1
InChIKeyIFRZJLDLUSVSHH-JFIYKMOQSA-N
MW411.53 g/mol
LogP3.47
Rot. Bonds6

About (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-methylsulfanyl-N-quinolin-8-ylbutanamide

(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-methylsulfanyl-N-quinolin-8-ylbutanamide (PubChem CID 124772166) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-methylsulfanyl-N-quinolin-8-ylbutanamide.

Molecular Properties

Compound Name(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-methylsulfanyl-N-quinolin-8-ylbutanamide
PubChem CID124772166
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-methylsulfanyl-N-quinolin-8-ylbutanamide
SMILESCSCC[C@H](C(=O)Nc1cccc2cccnc12)N1C(=O)[C@@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C22H25N3O3S/c1-29-13-11-18(25-21(27)15-8-2-3-9-16(15)22(25)28)20(26)24-17-10-4-6-14-7-5-12-23-19(14)17/h4-7,10,12,15-16,18H,2-3,8-9,11,13H2,1H3,(H,24,26)/t15-,16-,18-/m1/s1
InChIKeyIFRZJLDLUSVSHH-JFIYKMOQSA-N
XLogP3.47
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-methylsulfanyl-N-quinolin-8-ylbutanamide with MolForge

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Related Compounds

N-(3-acetylphenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide
CID 17476216
(2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-acetylphenyl)-4-methylsulfanylbutanamide
CID 51531916
N-[3-[[(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-methylsulfanylbutanoyl]amino]phenyl]cyclopropanecarboxamide
CID 98397832
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 55432952
methyl 4-[[(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-methylsulfanylbutanoyl]amino]benzoate
CID 124791192
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-quinolin-8-ylpentanamide
CID 102253770
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide
CID 24509116
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide
CID 55673313
N-(3,4-dimethoxyphenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide
CID 18096121
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(4-methoxyphenyl)methyl]-4-methylsulfanylbutanamide
CID 40938110
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfinyl-N-quinolin-8-ylbutanamide
CID 134160206
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N'-[2-(2-ethoxyphenoxy)acetyl]-4-methylsulfanylbutanehydrazide
CID 55433518

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-methylsulfanyl-N-quinolin-8-ylbutanamide?
The IUPAC name of (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-methylsulfanyl-N-quinolin-8-ylbutanamide (CID 124772166) is (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-methylsulfanyl-N-quinolin-8-ylbutanamide.
What is the SMILES notation for (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-methylsulfanyl-N-quinolin-8-ylbutanamide?
The canonical SMILES for (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-methylsulfanyl-N-quinolin-8-ylbutanamide is CSCC[C@H](C(=O)Nc1cccc2cccnc12)N1C(=O)[C@@H]2CCCC[C@H]2C1=O.
What is the InChIKey of (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-methylsulfanyl-N-quinolin-8-ylbutanamide?
The InChIKey is IFRZJLDLUSVSHH-JFIYKMOQSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-29-13-11-18(25-21(27)15-8-2-3-9-16(15)22(25)28)20(26)24-17-10-4-6-14-7-5-12-23-19(14)17/h4-7,10,12,15-16,18H,2-3,8-9,11,13H2,1H3,(H,24,26)/t15-,16-,18-/m1/s1.
What are the key properties of (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-methylsulfanyl-N-quinolin-8-ylbutanamide?
(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-methylsulfanyl-N-quinolin-8-ylbutanamide has a molecular weight of 411.53 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-methylsulfanyl-N-quinolin-8-ylbutanamide is sourced from PubChem (CID 124772166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).