(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)propanamide

C25H33N3O6 — CID 98215981

IUPAC(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)propanamide
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@H](C)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C25H33N3O6/c1-4-33-21-15-20(27-10-12-32-13-11-27)22(34-5-2)14-19(21)26-23(29)16(3)28-24(30)17-8-6-7-9-18(17)25(28)31/h6-7,14-18H,4-5,8-13H2,1-3H3,(H,26,29)/t16-,17+,18+/m0/s1
InChIKeyMOZUUTYNJPFUGH-RCCFBDPRSA-N
MW471.55 g/mol
LogP2.60
Rot. Bonds8

About (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)propanamide

(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)propanamide (PubChem CID 98215981) has the molecular formula C25H33N3O6 and a molecular weight of 471.55 g/mol. Its IUPAC name is (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)propanamide
PubChem CID98215981
Molecular FormulaC25H33N3O6
Molecular Weight471.55 g/mol
Exact Mass471.24
IUPAC Name(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)propanamide
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@H](C)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C25H33N3O6/c1-4-33-21-15-20(27-10-12-32-13-11-27)22(34-5-2)14-19(21)26-23(29)16(3)28-24(30)17-8-6-7-9-18(17)25(28)31/h6-7,14-18H,4-5,8-13H2,1-3H3,(H,26,29)/t16-,17+,18+/m0/s1
InChIKeyMOZUUTYNJPFUGH-RCCFBDPRSA-N
XLogP2.60
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 41056650
(2S)-2-(azepan-1-yl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)propanamide
CID 9323693
(1R,6R)-6-[(2,5-diethoxy-4-morpholin-4-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1139568
1-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-propan-2-ylthiourea
CID 8627378
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-phenoxypropanamide
CID 3450203
[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylpropanoate
CID 7780747
N-[1-(2,5-diethoxy-4-morpholin-4-ylanilino)-3-methyl-1-oxopentan-2-yl]benzamide
CID 55345333
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-methylsulfanylacetamide
CID 9079407
(2R)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 41204315
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-pyrrolidin-1-ium-1-ylacetamide
CID 7395843
2-(1-adamantyl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide
CID 4877971
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-nitrocyclopropane-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)propanamide?
The IUPAC name of (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)propanamide (CID 98215981) is (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)propanamide?
The canonical SMILES for (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)propanamide is CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@H](C)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)propanamide?
The InChIKey is MOZUUTYNJPFUGH-RCCFBDPRSA-N. The full InChI is InChI=1S/C25H33N3O6/c1-4-33-21-15-20(27-10-12-32-13-11-27)22(34-5-2)14-19(21)26-23(29)16(3)28-24(30)17-8-6-7-9-18(17)25(28)31/h6-7,14-18H,4-5,8-13H2,1-3H3,(H,26,29)/t16-,17+,18+/m0/s1.
What are the key properties of (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)propanamide?
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)propanamide has a molecular weight of 471.55 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)propanamide is sourced from PubChem (CID 98215981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).