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

C18H26N2O4 — CID 75395632

IUPAC2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-oxobutyl)pentanamide
SMILESCCC(=O)CNC(=O)C(CC(C)C)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C18H26N2O4/c1-4-12(21)10-19-16(22)15(9-11(2)3)20-17(23)13-7-5-6-8-14(13)18(20)24/h5-6,11,13-15H,4,7-10H2,1-3H3,(H,19,22)
InChIKeyBRCZTYHYWBTPHS-UHFFFAOYSA-N
MW334.42 g/mol
LogP1.45
Rot. Bonds7

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

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-oxobutyl)pentanamide (PubChem CID 75395632) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-oxobutyl)pentanamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-oxobutyl)pentanamide
PubChem CID75395632
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-oxobutyl)pentanamide
SMILESCCC(=O)CNC(=O)C(CC(C)C)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C18H26N2O4/c1-4-12(21)10-19-16(22)15(9-11(2)3)20-17(23)13-7-5-6-8-14(13)18(20)24/h5-6,11,13-15H,4,7-10H2,1-3H3,(H,19,22)
InChIKeyBRCZTYHYWBTPHS-UHFFFAOYSA-N
XLogP1.45
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.45
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]-4-methyl-N-(4-methylpentyl)pentanamide
CID 32613771
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclopentyl-4-methylpentanamide
CID 51547706
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(cyclobutylmethyl)-4-methylpentanamide
CID 51649738
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(3-methylbutan-2-yl)pentanamide
CID 51154017
(2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[(4-methylphenyl)methyl]pentanamide
CID 98401781
(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-methylphenyl)methyl]pentanamide
CID 78788562
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-phenylsulfanylethyl)pentanamide
CID 55389161
(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[1-(2-methylpropanoyl)piperidin-4-yl]pentanamide
CID 124821924
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[1-(2-methylpropanoyl)piperidin-4-yl]pentanamide
CID 97311262
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[2-(4-methylphenoxy)ethyl]pentanamide
CID 24681315

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-oxobutyl)pentanamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-oxobutyl)pentanamide (CID 75395632) is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-oxobutyl)pentanamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-oxobutyl)pentanamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-oxobutyl)pentanamide is CCC(=O)CNC(=O)C(CC(C)C)N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-oxobutyl)pentanamide?
The InChIKey is BRCZTYHYWBTPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-4-12(21)10-19-16(22)15(9-11(2)3)20-17(23)13-7-5-6-8-14(13)18(20)24/h5-6,11,13-15H,4,7-10H2,1-3H3,(H,19,22).
What are the key properties of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-oxobutyl)pentanamide?
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-oxobutyl)pentanamide has a molecular weight of 334.42 g/mol, XLogP of 1.45, 7 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-(2-oxobutyl)pentanamide is sourced from PubChem (CID 75395632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).