(3aR,6aS)-5-benzyl-3-(quinoline-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione

C22H16N4O3 — CID 124546740

IUPAC(3aR,6aS)-5-benzyl-3-(quinoline-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
SMILESO=C(C1=NN[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)c1ccc2ccccc2n1
InChIInChI=1S/C22H16N4O3/c27-20(16-11-10-14-8-4-5-9-15(14)23-16)18-17-19(25-24-18)22(29)26(21(17)28)12-13-6-2-1-3-7-13/h1-11,17,19,25H,12H2/t17-,19-/m0/s1
InChIKeyCOHLXBNZIMZKHL-HKUYNNGSSA-N
MW384.40 g/mol
LogP1.93
Rot. Bonds4

About (3aR,6aS)-5-benzyl-3-(quinoline-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione

(3aR,6aS)-5-benzyl-3-(quinoline-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 124546740) has the molecular formula C22H16N4O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is (3aR,6aS)-5-benzyl-3-(quinoline-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-5-benzyl-3-(quinoline-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID124546740
Molecular FormulaC22H16N4O3
Molecular Weight384.40 g/mol
Exact Mass384.12
IUPAC Name(3aR,6aS)-5-benzyl-3-(quinoline-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
SMILESO=C(C1=NN[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)c1ccc2ccccc2n1
InChIInChI=1S/C22H16N4O3/c27-20(16-11-10-14-8-4-5-9-15(14)23-16)18-17-19(25-24-18)22(29)26(21(17)28)12-13-6-2-1-3-7-13/h1-11,17,19,25H,12H2/t17-,19-/m0/s1
InChIKeyCOHLXBNZIMZKHL-HKUYNNGSSA-N
XLogP1.93
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,6aS)-5-benzyl-3-(quinoline-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-benzyl-3-(quinoline-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
CID 3760370
methyl (3aR,6aS)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7079872
ethyl (3aR,6aR)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 6542314
N-(1-benzyl-2-oxopyrrolidin-3-yl)quinoline-2-carboxamide
CID 51127250
(3R,4R)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729946
copper;quinoline-2-carboxylic acid
CID 68537473
europium;quinoline-2-carboxylic acid
CID 87730482
N'-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]quinoline-2-carbohydrazide
CID 35069128
4-benzyl-3-ethyl-1-(quinoline-2-carbonyl)-1,4-diazepan-5-one
CID 56877971
N-(2-benzylpyrazol-3-yl)quinoline-2-carboxamide
CID 9118345
N-benzyl-N-phenylquinoline-2-carboxamide
CID 2449862
2-(quinoline-2-carbonyl)-3H-quinazolin-4-one
CID 137019869

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-benzyl-3-(quinoline-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of (3aR,6aS)-5-benzyl-3-(quinoline-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione (CID 124546740) is (3aR,6aS)-5-benzyl-3-(quinoline-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-5-benzyl-3-(quinoline-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for (3aR,6aS)-5-benzyl-3-(quinoline-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione is O=C(C1=NN[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)c1ccc2ccccc2n1.
What is the InChIKey of (3aR,6aS)-5-benzyl-3-(quinoline-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is COHLXBNZIMZKHL-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H16N4O3/c27-20(16-11-10-14-8-4-5-9-15(14)23-16)18-17-19(25-24-18)22(29)26(21(17)28)12-13-6-2-1-3-7-13/h1-11,17,19,25H,12H2/t17-,19-/m0/s1.
What are the key properties of (3aR,6aS)-5-benzyl-3-(quinoline-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione?
(3aR,6aS)-5-benzyl-3-(quinoline-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 384.40 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-benzyl-3-(quinoline-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 124546740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).