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

C18H18ClN3O6 — CID 7470192

IUPAC(2S)-2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methoxy-4-nitrophenyl)propanamide
SMILESCOc1cc(NC(=O)[C@H](C)N2C(=O)[C@H]3CC=C(Cl)C[C@H]3C2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H18ClN3O6/c1-9(21-17(24)12-5-3-10(19)7-13(12)18(21)25)16(23)20-11-4-6-14(22(26)27)15(8-11)28-2/h3-4,6,8-9,12-13H,5,7H2,1-2H3,(H,20,23)/t9-,12-,13+/m0/s1
InChIKeyBCWBMOADFUDQBC-TVYUQYBPSA-N
MW407.81 g/mol
LogP2.45
Rot. Bonds5

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

(2S)-2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methoxy-4-nitrophenyl)propanamide (PubChem CID 7470192) has the molecular formula C18H18ClN3O6 and a molecular weight of 407.81 g/mol. Its IUPAC name is (2S)-2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methoxy-4-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methoxy-4-nitrophenyl)propanamide
PubChem CID7470192
Molecular FormulaC18H18ClN3O6
Molecular Weight407.81 g/mol
Exact Mass407.09
IUPAC Name(2S)-2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methoxy-4-nitrophenyl)propanamide
SMILESCOc1cc(NC(=O)[C@H](C)N2C(=O)[C@H]3CC=C(Cl)C[C@H]3C2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H18ClN3O6/c1-9(21-17(24)12-5-3-10(19)7-13(12)18(21)25)16(23)20-11-4-6-14(22(26)27)15(8-11)28-2/h3-4,6,8-9,12-13H,5,7H2,1-2H3,(H,20,23)/t9-,12-,13+/m0/s1
InChIKeyBCWBMOADFUDQBC-TVYUQYBPSA-N
XLogP2.45
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.81
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

(2S)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-3-nitrophenyl)propanamide
CID 11904871
(2R)-2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dichlorophenyl)propanamide
CID 7446574
ethyl 4-[[(2R)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]benzoate
CID 11904866
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]propanamide
CID 98443174
(2S)-2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoic acid
CID 6544688
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide
CID 7610663
(2R)-2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzylpropanamide
CID 7122106
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-tert-butylphenyl)propanamide
CID 7610862
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 7611381
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-bromophenyl)propanamide
CID 7610266
N-(4-chlorophenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 86932275
(2S)-N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
CID 24513090

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methoxy-4-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methoxy-4-nitrophenyl)propanamide (CID 7470192) is (2S)-2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methoxy-4-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methoxy-4-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methoxy-4-nitrophenyl)propanamide is COc1cc(NC(=O)[C@H](C)N2C(=O)[C@H]3CC=C(Cl)C[C@H]3C2=O)ccc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methoxy-4-nitrophenyl)propanamide?
The InChIKey is BCWBMOADFUDQBC-TVYUQYBPSA-N. The full InChI is InChI=1S/C18H18ClN3O6/c1-9(21-17(24)12-5-3-10(19)7-13(12)18(21)25)16(23)20-11-4-6-14(22(26)27)15(8-11)28-2/h3-4,6,8-9,12-13H,5,7H2,1-2H3,(H,20,23)/t9-,12-,13+/m0/s1.
What are the key properties of (2S)-2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methoxy-4-nitrophenyl)propanamide?
(2S)-2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methoxy-4-nitrophenyl)propanamide has a molecular weight of 407.81 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methoxy-4-nitrophenyl)propanamide is sourced from PubChem (CID 7470192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).