3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-nitrophenyl)propanamide

C18H19N3O6 — CID 8816121

IUPAC3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C18H19N3O6/c1-27-15-7-6-11(21(25)26)10-14(15)19-16(22)8-9-20-17(23)12-4-2-3-5-13(12)18(20)24/h2-3,6-7,10,12-13H,4-5,8-9H2,1H3,(H,19,22)/t12-,13-/m1/s1
InChIKeyLLTSLMNGOZCWGI-CHWSQXEVSA-N
MW373.37 g/mol
LogP1.88
Rot. Bonds6

About 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-nitrophenyl)propanamide

3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-nitrophenyl)propanamide (PubChem CID 8816121) has the molecular formula C18H19N3O6 and a molecular weight of 373.37 g/mol. Its IUPAC name is 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
PubChem CID8816121
Molecular FormulaC18H19N3O6
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Name3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C18H19N3O6/c1-27-15-7-6-11(21(25)26)10-14(15)19-16(22)8-9-20-17(23)12-4-2-3-5-13(12)18(20)24/h2-3,6-7,10,12-13H,4-5,8-9H2,1H3,(H,19,22)/t12-,13-/m1/s1
InChIKeyLLTSLMNGOZCWGI-CHWSQXEVSA-N
XLogP1.88
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 7900754
4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dimethoxyphenyl)butanamide
CID 8817195
N-[4-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-2,5-dimethoxyphenyl]benzamide
CID 51512088
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 2684932
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736
3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methoxy-5-nitrophenyl)propanamide;hydrochloride
CID 120774538
3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide;hydrochloride
CID 120758538
3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[5-[(2-methoxyphenyl)sulfamoyl]-2-methylphenyl]propanamide
CID 42908994
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-acetamido-2-methoxyphenyl)propanamide
CID 2641877
7-amino-N-(2-methoxy-5-nitrophenyl)heptanamide
CID 43426912
N-(2-methoxy-5-nitrophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
CID 4286051
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-acetamidophenyl)propanamide
CID 8815834

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-nitrophenyl)propanamide?
The IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-nitrophenyl)propanamide (CID 8816121) is 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-nitrophenyl)propanamide.
What is the SMILES notation for 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-nitrophenyl)propanamide?
The canonical SMILES for 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-nitrophenyl)propanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-nitrophenyl)propanamide?
The InChIKey is LLTSLMNGOZCWGI-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H19N3O6/c1-27-15-7-6-11(21(25)26)10-14(15)19-16(22)8-9-20-17(23)12-4-2-3-5-13(12)18(20)24/h2-3,6-7,10,12-13H,4-5,8-9H2,1H3,(H,19,22)/t12-,13-/m1/s1.
What are the key properties of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-nitrophenyl)propanamide?
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-nitrophenyl)propanamide has a molecular weight of 373.37 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-nitrophenyl)propanamide is sourced from PubChem (CID 8816121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).