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

C20H18ClN3O3 — CID 27868409

IUPAC4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-chloro-3-pyridinyl)benzamide
SMILESO=C(Nc1cccnc1Cl)c1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1
InChIInChI=1S/C20H18ClN3O3/c21-17-16(6-3-11-22-17)23-18(25)12-7-9-13(10-8-12)24-19(26)14-4-1-2-5-15(14)20(24)27/h3,6-11,14-15H,1-2,4-5H2,(H,23,25)/t14-,15-/m0/s1
InChIKeyZVSXGPZFLHYFCX-GJZGRUSLSA-N
MW383.84 g/mol
LogP3.67
Rot. Bonds3

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

4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-chloro-3-pyridinyl)benzamide (PubChem CID 27868409) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-chloro-3-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-chloro-3-pyridinyl)benzamide
PubChem CID27868409
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Name4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-chloro-3-pyridinyl)benzamide
SMILESO=C(Nc1cccnc1Cl)c1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1
InChIInChI=1S/C20H18ClN3O3/c21-17-16(6-3-11-22-17)23-18(25)12-7-9-13(10-8-12)24-19(26)14-4-1-2-5-15(14)20(24)27/h3,6-11,14-15H,1-2,4-5H2,(H,23,25)/t14-,15-/m0/s1
InChIKeyZVSXGPZFLHYFCX-GJZGRUSLSA-N
XLogP3.67
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-ethylphenyl)benzamide
CID 51580623
4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-phenylbenzamide
CID 27903297
N-(3,5-dimethylphenyl)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide
CID 2915239
N-(2,4-dimethoxyphenyl)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide
CID 3866755
4-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-chloro-2-methylphenyl)benzamide
CID 11947224
2-[[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoyl]amino]benzoic acid
CID 1217042
N-(2-chloro-3-pyridinyl)-4-phenoxybenzamide
CID 837045
N-(2-chloro-3-pyridinyl)-4-methylsulfonylbenzamide
CID 103607627
N-(2-chloro-3-pyridinyl)-4-pyridin-3-ylbenzamide
CID 59673856
4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-benzylbenzamide
CID 2180377
4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-benzylbenzamide
CID 2180379
4-chloro-N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]phenyl]benzamide
CID 55677963

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-chloro-3-pyridinyl)benzamide?
The IUPAC name of 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-chloro-3-pyridinyl)benzamide (CID 27868409) is 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-chloro-3-pyridinyl)benzamide.
What is the SMILES notation for 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-chloro-3-pyridinyl)benzamide?
The canonical SMILES for 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-chloro-3-pyridinyl)benzamide is O=C(Nc1cccnc1Cl)c1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1.
What is the InChIKey of 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-chloro-3-pyridinyl)benzamide?
The InChIKey is ZVSXGPZFLHYFCX-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c21-17-16(6-3-11-22-17)23-18(25)12-7-9-13(10-8-12)24-19(26)14-4-1-2-5-15(14)20(24)27/h3,6-11,14-15H,1-2,4-5H2,(H,23,25)/t14-,15-/m0/s1.
What are the key properties of 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-chloro-3-pyridinyl)benzamide?
4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-chloro-3-pyridinyl)benzamide has a molecular weight of 383.84 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-chloro-3-pyridinyl)benzamide is sourced from PubChem (CID 27868409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).