3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide

C20H28N4O5 — CID 8503480

IUPAC3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide
SMILESCC1CCC2(CC1)NC(=O)N(NC(=O)CCN1C(=O)[C@H]3CCCC[C@H]3C1=O)C2=O
InChIInChI=1S/C20H28N4O5/c1-12-6-9-20(10-7-12)18(28)24(19(29)21-20)22-15(25)8-11-23-16(26)13-4-2-3-5-14(13)17(23)27/h12-14H,2-11H2,1H3,(H,21,29)(H,22,25)/t12?,13-,14+,20?
InChIKeyPVJKHYDQSQXJPC-NOGQBPGJSA-N
MW404.47 g/mol
LogP1.08
Rot. Bonds4

About 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide

3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide (PubChem CID 8503480) has the molecular formula C20H28N4O5 and a molecular weight of 404.47 g/mol. Its IUPAC name is 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide.

Molecular Properties

Compound Name3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide
PubChem CID8503480
Molecular FormulaC20H28N4O5
Molecular Weight404.47 g/mol
Exact Mass404.21
IUPAC Name3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide
SMILESCC1CCC2(CC1)NC(=O)N(NC(=O)CCN1C(=O)[C@H]3CCCC[C@H]3C1=O)C2=O
InChIInChI=1S/C20H28N4O5/c1-12-6-9-20(10-7-12)18(28)24(19(29)21-20)22-15(25)8-11-23-16(26)13-4-2-3-5-14(13)17(23)27/h12-14H,2-11H2,1H3,(H,21,29)(H,22,25)/t12?,13-,14+,20?
InChIKeyPVJKHYDQSQXJPC-NOGQBPGJSA-N
XLogP1.08
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide with MolForge

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Related Compounds

N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide
CID 24545847
3-indol-1-yl-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide
CID 24545908
2-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 24558559
N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(4-phenylphenyl)acetamide
CID 27802749
2-(2,4-dichlorophenyl)-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 27802772
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-acetamidophenyl)propanamide
CID 2583117
[2-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 2,3-dichlorobenzoate
CID 16523121
N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 16581537
N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]acetamide
CID 166190847
4-(4-ethoxyphenyl)-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-4-oxobutanamide
CID 16573967
2-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 86952049
N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(2,3,4-trimethoxyphenyl)acetamide
CID 24545817

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide?
The IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide (CID 8503480) is 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide.
What is the SMILES notation for 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide?
The canonical SMILES for 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide is CC1CCC2(CC1)NC(=O)N(NC(=O)CCN1C(=O)[C@H]3CCCC[C@H]3C1=O)C2=O.
What is the InChIKey of 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide?
The InChIKey is PVJKHYDQSQXJPC-NOGQBPGJSA-N. The full InChI is InChI=1S/C20H28N4O5/c1-12-6-9-20(10-7-12)18(28)24(19(29)21-20)22-15(25)8-11-23-16(26)13-4-2-3-5-14(13)17(23)27/h12-14H,2-11H2,1H3,(H,21,29)(H,22,25)/t12?,13-,14+,20?.
What are the key properties of 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide?
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide has a molecular weight of 404.47 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide is sourced from PubChem (CID 8503480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).