4-[2-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-N-(2-methoxyphenyl)-3-nitrobenzamide

C25H28N4O6 — CID 98260653

IUPAC4-[2-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-N-(2-methoxyphenyl)-3-nitrobenzamide
SMILESCOc1ccccc1NC(=O)c1ccc(NCCN2C(=O)[C@H]3C[C@H](C)CC[C@H]3C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C25H28N4O6/c1-15-7-9-17-18(13-15)25(32)28(24(17)31)12-11-26-19-10-8-16(14-21(19)29(33)34)23(30)27-20-5-3-4-6-22(20)35-2/h3-6,8,10,14-15,17-18,26H,7,9,11-13H2,1-2H3,(H,27,30)/t15-,17-,18+/m1/s1
InChIKeyXGHTXDSANBBAKT-NXHRZFHOSA-N
MW480.52 g/mol
LogP3.69
Rot. Bonds8

About 4-[2-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-N-(2-methoxyphenyl)-3-nitrobenzamide

4-[2-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-N-(2-methoxyphenyl)-3-nitrobenzamide (PubChem CID 98260653) has the molecular formula C25H28N4O6 and a molecular weight of 480.52 g/mol. Its IUPAC name is 4-[2-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-N-(2-methoxyphenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-N-(2-methoxyphenyl)-3-nitrobenzamide
PubChem CID98260653
Molecular FormulaC25H28N4O6
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Name4-[2-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-N-(2-methoxyphenyl)-3-nitrobenzamide
SMILESCOc1ccccc1NC(=O)c1ccc(NCCN2C(=O)[C@H]3C[C@H](C)CC[C@H]3C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C25H28N4O6/c1-15-7-9-17-18(13-15)25(32)28(24(17)31)12-11-26-19-10-8-16(14-21(19)29(33)34)23(30)27-20-5-3-4-6-22(20)35-2/h3-6,8,10,14-15,17-18,26H,7,9,11-13H2,1-2H3,(H,27,30)/t15-,17-,18+/m1/s1
InChIKeyXGHTXDSANBBAKT-NXHRZFHOSA-N
XLogP3.69
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze 4-[2-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-N-(2-methoxyphenyl)-3-nitrobenzamide with MolForge

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Related Compounds

4-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-3-nitro-N-[2-(trifluoromethyl)phenyl]benzamide
CID 51560670
4-[3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propylamino]-N-(4-methoxyphenyl)-3-nitrobenzamide
CID 92514041
(3aS,5R,7aR)-2-[4-(3,3-diphenylpropylamino)-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 129424634
4-[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-N-cyclohexyl-3-nitrobenzamide
CID 27105632
4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-N-(3-chloro-4-methylphenyl)-3-nitrobenzamide
CID 27058026
4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propylamino]-N-(4-methoxyphenyl)-3-nitrobenzamide
CID 2968642
N-(4-chlorophenyl)-4-[2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethylamino]-3-nitrobenzamide
CID 98171786
4-(2-methoxyethylamino)-N-(4-methylcyclohexyl)-3-nitrobenzamide
CID 51255159
N-(3-chloro-4-methylphenyl)-4-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethylamino]-3-nitrobenzamide
CID 98165673
N-(2-ethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 711588
N-[2-[2-(diethylamino)ethoxy]phenyl]-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 55538481
4-(2-methoxyethylamino)-3-nitro-N-(2-piperidin-1-ylsulfonylphenyl)benzamide
CID 55919689

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-N-(2-methoxyphenyl)-3-nitrobenzamide?
The IUPAC name of 4-[2-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-N-(2-methoxyphenyl)-3-nitrobenzamide (CID 98260653) is 4-[2-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-N-(2-methoxyphenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-[2-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-N-(2-methoxyphenyl)-3-nitrobenzamide?
The canonical SMILES for 4-[2-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-N-(2-methoxyphenyl)-3-nitrobenzamide is COc1ccccc1NC(=O)c1ccc(NCCN2C(=O)[C@H]3C[C@H](C)CC[C@H]3C2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-N-(2-methoxyphenyl)-3-nitrobenzamide?
The InChIKey is XGHTXDSANBBAKT-NXHRZFHOSA-N. The full InChI is InChI=1S/C25H28N4O6/c1-15-7-9-17-18(13-15)25(32)28(24(17)31)12-11-26-19-10-8-16(14-21(19)29(33)34)23(30)27-20-5-3-4-6-22(20)35-2/h3-6,8,10,14-15,17-18,26H,7,9,11-13H2,1-2H3,(H,27,30)/t15-,17-,18+/m1/s1.
What are the key properties of 4-[2-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-N-(2-methoxyphenyl)-3-nitrobenzamide?
4-[2-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-N-(2-methoxyphenyl)-3-nitrobenzamide has a molecular weight of 480.52 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-N-(2-methoxyphenyl)-3-nitrobenzamide is sourced from PubChem (CID 98260653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).