3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]propanamide

C22H30N3O3+ — CID 11934736

IUPAC3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]propanamide
SMILESO=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)N[C@@H]1CC[NH+](Cc2ccccc2)C1
InChIInChI=1S/C22H29N3O3/c26-20(11-13-25-21(27)18-8-4-5-9-19(18)22(25)28)23-17-10-12-24(15-17)14-16-6-2-1-3-7-16/h1-3,6-7,17-19H,4-5,8-15H2,(H,23,26)/p+1/t17-,18-,19+/m1/s1
InChIKeyGGXDDCOBHBGMNV-QRVBRYPASA-O
MW384.50 g/mol
LogP0.53
Rot. Bonds6

About 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]propanamide

3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]propanamide (PubChem CID 11934736) has the molecular formula C22H30N3O3+ and a molecular weight of 384.50 g/mol. Its IUPAC name is 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]propanamide.

Molecular Properties

Compound Name3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]propanamide
PubChem CID11934736
Molecular FormulaC22H30N3O3+
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC Name3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]propanamide
SMILESO=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)N[C@@H]1CC[NH+](Cc2ccccc2)C1
InChIInChI=1S/C22H29N3O3/c26-20(11-13-25-21(27)18-8-4-5-9-19(18)22(25)28)23-17-10-12-24(15-17)14-16-6-2-1-3-7-16/h1-3,6-7,17-19H,4-5,8-15H2,(H,23,26)/p+1/t17-,18-,19+/m1/s1
InChIKeyGGXDDCOBHBGMNV-QRVBRYPASA-O
XLogP0.53
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]propanamide with MolForge

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Related Compounds

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CID 2681212
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3R)-3,4-dihydro-2H-chromen-3-yl]propanamide
CID 124787465
N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8754252
1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-benzylthiourea
CID 7977710
N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 8594426
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-phenylpropyl]propanamide
CID 8912251
N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8595650
N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-(2,4-difluorophenyl)sulfanylacetamide
CID 8771167
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(1-phenylcyclopentyl)methyl]propanamide
CID 24597399
ethyl 1-[2-[[(3S)-1-benzylpyrrolidin-1-ium-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8772973

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-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]propanamide?
The IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]propanamide (CID 11934736) is 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3R)-1-benzylpyrrolidin-1-ium-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-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]propanamide?
The canonical SMILES for 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]propanamide is O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)N[C@@H]1CC[NH+](Cc2ccccc2)C1.
What is the InChIKey of 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]propanamide?
The InChIKey is GGXDDCOBHBGMNV-QRVBRYPASA-O. The full InChI is InChI=1S/C22H29N3O3/c26-20(11-13-25-21(27)18-8-4-5-9-19(18)22(25)28)23-17-10-12-24(15-17)14-16-6-2-1-3-7-16/h1-3,6-7,17-19H,4-5,8-15H2,(H,23,26)/p+1/t17-,18-,19+/m1/s1.
What are the key properties of 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]propanamide?
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]propanamide has a molecular weight of 384.50 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 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-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]propanamide is sourced from PubChem (CID 11934736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).