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

C20H25N3O3 — CID 43002459

IUPAC2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(pyridin-3-ylmethyl)pentanamide
SMILESCC(C)CC(C(=O)NCc1cccnc1)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C20H25N3O3/c1-13(2)10-17(18(24)22-12-14-6-5-9-21-11-14)23-19(25)15-7-3-4-8-16(15)20(23)26/h3-6,9,11,13,15-17H,7-8,10,12H2,1-2H3,(H,22,24)
InChIKeyVNDSLQZCCNJXHN-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.06
Rot. Bonds6

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

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(pyridin-3-ylmethyl)pentanamide (PubChem CID 43002459) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(pyridin-3-ylmethyl)pentanamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(pyridin-3-ylmethyl)pentanamide
PubChem CID43002459
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(pyridin-3-ylmethyl)pentanamide
SMILESCC(C)CC(C(=O)NCc1cccnc1)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C20H25N3O3/c1-13(2)10-17(18(24)22-12-14-6-5-9-21-11-14)23-19(25)15-7-3-4-8-16(15)20(23)26/h3-6,9,11,13,15-17H,7-8,10,12H2,1-2H3,(H,22,24)
InChIKeyVNDSLQZCCNJXHN-UHFFFAOYSA-N
XLogP2.06
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.06
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

(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 11939645
(2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[(4-methylphenyl)methyl]pentanamide
CID 98401781
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[(2-methoxy-4-pyridinyl)methyl]-4-methylpentanamide
CID 43046324
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[(2-methylphenyl)methyl]pentanamide
CID 78788562
(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-pyridin-4-ylpentanamide
CID 30388323
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-oxobutyl)pentanamide
CID 75395632
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-(4-methylpentyl)pentanamide
CID 32613771
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-pyridin-2-ylpentanamide
CID 46651712
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclopentyl-4-methylpentanamide
CID 51547706
(2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-methylpentanamide
CID 51513658
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-methylpentanamide
CID 124732965
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-phenylsulfanylethyl)pentanamide
CID 55389161

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(pyridin-3-ylmethyl)pentanamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(pyridin-3-ylmethyl)pentanamide (CID 43002459) is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(pyridin-3-ylmethyl)pentanamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(pyridin-3-ylmethyl)pentanamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(pyridin-3-ylmethyl)pentanamide is CC(C)CC(C(=O)NCc1cccnc1)N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(pyridin-3-ylmethyl)pentanamide?
The InChIKey is VNDSLQZCCNJXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-13(2)10-17(18(24)22-12-14-6-5-9-21-11-14)23-19(25)15-7-3-4-8-16(15)20(23)26/h3-6,9,11,13,15-17H,7-8,10,12H2,1-2H3,(H,22,24).
What are the key properties of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(pyridin-3-ylmethyl)pentanamide?
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(pyridin-3-ylmethyl)pentanamide has a molecular weight of 355.44 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(pyridin-3-ylmethyl)pentanamide is sourced from PubChem (CID 43002459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).