(3aR,6aS)-5-benzyl-N-[1-(3-chlorophenyl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide

C22H22ClN3O3 — CID 146148236

IUPAC(3aR,6aS)-5-benzyl-N-[1-(3-chlorophenyl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
SMILESCC(NC(=O)N1C[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1)c1cccc(Cl)c1
InChIInChI=1S/C22H22ClN3O3/c1-14(16-8-5-9-17(23)10-16)24-22(29)25-12-18-19(13-25)21(28)26(20(18)27)11-15-6-3-2-4-7-15/h2-10,14,18-19H,11-13H2,1H3,(H,24,29)/t14?,18-,19+
InChIKeySUZGDOLVLTXIPS-WUUXGELPSA-N
MW411.89 g/mol
LogP3.23
Rot. Bonds4

About (3aR,6aS)-5-benzyl-N-[1-(3-chlorophenyl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide

(3aR,6aS)-5-benzyl-N-[1-(3-chlorophenyl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide (PubChem CID 146148236) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is (3aR,6aS)-5-benzyl-N-[1-(3-chlorophenyl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(3aR,6aS)-5-benzyl-N-[1-(3-chlorophenyl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
PubChem CID146148236
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name(3aR,6aS)-5-benzyl-N-[1-(3-chlorophenyl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
SMILESCC(NC(=O)N1C[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1)c1cccc(Cl)c1
InChIInChI=1S/C22H22ClN3O3/c1-14(16-8-5-9-17(23)10-16)24-22(29)25-12-18-19(13-25)21(28)26(20(18)27)11-15-6-3-2-4-7-15/h2-10,14,18-19H,11-13H2,1H3,(H,24,29)/t14?,18-,19+
InChIKeySUZGDOLVLTXIPS-WUUXGELPSA-N
XLogP3.23
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,6aS)-5-benzyl-N-[1-(3-chlorophenyl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide with MolForge

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Related Compounds

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CID 27533669
2-(4-benzyl-1,4-diazepan-1-yl)-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 18151861
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CID 7377224
(2R,4R)-1-[1-(3-chlorophenyl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000432
(3S)-3-[(carbamoylamino)methyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]piperidine-1-carboxamide
CID 95761695
1-[(3-chlorophenyl)methyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide
CID 1343521
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2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]propanamide
CID 81372048
2-chloro-N-[1-(3-chlorophenyl)ethyl]acetamide
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1-[1-(3-chlorophenyl)ethyl]-3-methylurea
CID 47127326

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-benzyl-N-[1-(3-chlorophenyl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide?
The IUPAC name of (3aR,6aS)-5-benzyl-N-[1-(3-chlorophenyl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide (CID 146148236) is (3aR,6aS)-5-benzyl-N-[1-(3-chlorophenyl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide.
What is the SMILES notation for (3aR,6aS)-5-benzyl-N-[1-(3-chlorophenyl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide?
The canonical SMILES for (3aR,6aS)-5-benzyl-N-[1-(3-chlorophenyl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide is CC(NC(=O)N1C[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1)c1cccc(Cl)c1.
What is the InChIKey of (3aR,6aS)-5-benzyl-N-[1-(3-chlorophenyl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide?
The InChIKey is SUZGDOLVLTXIPS-WUUXGELPSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-14(16-8-5-9-17(23)10-16)24-22(29)25-12-18-19(13-25)21(28)26(20(18)27)11-15-6-3-2-4-7-15/h2-10,14,18-19H,11-13H2,1H3,(H,24,29)/t14?,18-,19+.
What are the key properties of (3aR,6aS)-5-benzyl-N-[1-(3-chlorophenyl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide?
(3aR,6aS)-5-benzyl-N-[1-(3-chlorophenyl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide has a molecular weight of 411.89 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-benzyl-N-[1-(3-chlorophenyl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide is sourced from PubChem (CID 146148236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).