4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(pyridin-4-ylmethyl)benzamide

C21H19N3O3 — CID 43859543

IUPAC4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(pyridin-4-ylmethyl)benzamide
SMILESO=C(NCc1ccncc1)c1ccc(N2C(=O)C3CC=CCC3C2=O)cc1
InChIInChI=1S/C21H19N3O3/c25-19(23-13-14-9-11-22-12-10-14)15-5-7-16(8-6-15)24-20(26)17-3-1-2-4-18(17)21(24)27/h1-2,5-12,17-18H,3-4,13H2,(H,23,25)
InChIKeyOLHGJAYXTWAWIA-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.47
Rot. Bonds4

About 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(pyridin-4-ylmethyl)benzamide

4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(pyridin-4-ylmethyl)benzamide (PubChem CID 43859543) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(pyridin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(pyridin-4-ylmethyl)benzamide
PubChem CID43859543
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(pyridin-4-ylmethyl)benzamide
SMILESO=C(NCc1ccncc1)c1ccc(N2C(=O)C3CC=CCC3C2=O)cc1
InChIInChI=1S/C21H19N3O3/c25-19(23-13-14-9-11-22-12-10-14)15-5-7-16(8-6-15)24-20(26)17-3-1-2-4-18(17)21(24)27/h1-2,5-12,17-18H,3-4,13H2,(H,23,25)
InChIKeyOLHGJAYXTWAWIA-UHFFFAOYSA-N
XLogP2.47
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-benzylbenzamide
CID 2180379
4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-benzylbenzamide
CID 2180377
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 6552529
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 6923576
4-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-benzylbenzamide
CID 7405591
N-benzyl-4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide
CID 53276683
N-benzyl-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 23314733
N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzamide
CID 12883301
N-benzyl-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzamide
CID 2931769
N-(3-chlorophenyl)-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
CID 43859493
4-(3-methoxypyrrolidin-1-yl)-N-(pyridin-4-ylmethyl)benzamide
CID 91813626
4-(piperidin-1-ylmethyl)-N-(pyridin-4-ylmethyl)benzamide
CID 17398321

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(pyridin-4-ylmethyl)benzamide?
The IUPAC name of 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(pyridin-4-ylmethyl)benzamide (CID 43859543) is 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(pyridin-4-ylmethyl)benzamide.
What is the SMILES notation for 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(pyridin-4-ylmethyl)benzamide?
The canonical SMILES for 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(pyridin-4-ylmethyl)benzamide is O=C(NCc1ccncc1)c1ccc(N2C(=O)C3CC=CCC3C2=O)cc1.
What is the InChIKey of 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(pyridin-4-ylmethyl)benzamide?
The InChIKey is OLHGJAYXTWAWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c25-19(23-13-14-9-11-22-12-10-14)15-5-7-16(8-6-15)24-20(26)17-3-1-2-4-18(17)21(24)27/h1-2,5-12,17-18H,3-4,13H2,(H,23,25).
What are the key properties of 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(pyridin-4-ylmethyl)benzamide?
4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(pyridin-4-ylmethyl)benzamide has a molecular weight of 361.40 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(pyridin-4-ylmethyl)benzamide is sourced from PubChem (CID 43859543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).