N-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-chloro-N-[(2-nitrophenyl)methyl]benzamide

C22H20ClN3O5 — CID 124579541

IUPACN-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-chloro-N-[(2-nitrophenyl)methyl]benzamide
SMILESO=C(c1ccc(Cl)cc1)N(Cc1ccccc1[N+](=O)[O-])N1C(=O)[C@@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C22H20ClN3O5/c23-16-11-9-14(10-12-16)20(27)24(13-15-5-1-4-8-19(15)26(30)31)25-21(28)17-6-2-3-7-18(17)22(25)29/h1,4-5,8-12,17-18H,2-3,6-7,13H2/t17-,18-/m1/s1
InChIKeyLTKWRWPYKKKUJT-QZTJIDSGSA-N
MW441.87 g/mol
LogP3.98
Rot. Bonds5

About N-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-chloro-N-[(2-nitrophenyl)methyl]benzamide

N-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-chloro-N-[(2-nitrophenyl)methyl]benzamide (PubChem CID 124579541) has the molecular formula C22H20ClN3O5 and a molecular weight of 441.87 g/mol. Its IUPAC name is N-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-chloro-N-[(2-nitrophenyl)methyl]benzamide.

Molecular Properties

Compound NameN-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-chloro-N-[(2-nitrophenyl)methyl]benzamide
PubChem CID124579541
Molecular FormulaC22H20ClN3O5
Molecular Weight441.87 g/mol
Exact Mass441.11
IUPAC NameN-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-chloro-N-[(2-nitrophenyl)methyl]benzamide
SMILESO=C(c1ccc(Cl)cc1)N(Cc1ccccc1[N+](=O)[O-])N1C(=O)[C@@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C22H20ClN3O5/c23-16-11-9-14(10-12-16)20(27)24(13-15-5-1-4-8-19(15)26(30)31)25-21(28)17-6-2-3-7-18(17)22(25)29/h1,4-5,8-12,17-18H,2-3,6-7,13H2/t17-,18-/m1/s1
InChIKeyLTKWRWPYKKKUJT-QZTJIDSGSA-N
XLogP3.98
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.87
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-chloro-N-[(2-fluorophenyl)methyl]benzamide
CID 2233137
N-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chloro-N-[(2-fluorophenyl)methyl]benzamide
CID 7366957
N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(4-methylphenyl)-2-oxoethyl]-2-nitrobenzamide
CID 2978207
2-chloro-N-[(3,4-dichlorophenyl)methyl]-N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide
CID 2984474
3-nitro-N-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[(2-nitrophenyl)methyl]benzamide
CID 17258969
1-N-cyclopropyl-4-N-methyl-4-N-[(2-nitrophenyl)methyl]benzene-1,4-dicarboxamide
CID 178070531
N-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(4-chlorophenyl)methyl]benzamide
CID 124579351
N-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-chlorobenzamide
CID 27904607
2-[cyclopropyl-[(2-nitrophenyl)methyl]amino]propanoic acid
CID 119994912
(2-nitrophenyl)methyl N-cyclohexyl-N-[(2-nitrophenyl)methyl]carbamate
CID 87561557
3-cyclohexyl-1-[2-(2,4-dichlorophenyl)ethyl]-1-[(2-nitrophenyl)methyl]urea
CID 42709387
N-[(2-nitrophenyl)methyl]-N-(trifluoromethyl)cyclopropanamine
CID 71650499

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-chloro-N-[(2-nitrophenyl)methyl]benzamide?
The IUPAC name of N-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-chloro-N-[(2-nitrophenyl)methyl]benzamide (CID 124579541) is N-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-chloro-N-[(2-nitrophenyl)methyl]benzamide.
What is the SMILES notation for N-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-chloro-N-[(2-nitrophenyl)methyl]benzamide?
The canonical SMILES for N-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-chloro-N-[(2-nitrophenyl)methyl]benzamide is O=C(c1ccc(Cl)cc1)N(Cc1ccccc1[N+](=O)[O-])N1C(=O)[C@@H]2CCCC[C@H]2C1=O.
What is the InChIKey of N-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-chloro-N-[(2-nitrophenyl)methyl]benzamide?
The InChIKey is LTKWRWPYKKKUJT-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H20ClN3O5/c23-16-11-9-14(10-12-16)20(27)24(13-15-5-1-4-8-19(15)26(30)31)25-21(28)17-6-2-3-7-18(17)22(25)29/h1,4-5,8-12,17-18H,2-3,6-7,13H2/t17-,18-/m1/s1.
What are the key properties of N-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-chloro-N-[(2-nitrophenyl)methyl]benzamide?
N-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-chloro-N-[(2-nitrophenyl)methyl]benzamide has a molecular weight of 441.87 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-chloro-N-[(2-nitrophenyl)methyl]benzamide is sourced from PubChem (CID 124579541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).