[(3aS,6aS)-3a-(hydroxymethyl)-2-(6-phenylpyridazin-3-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone

C22H23N5O3 — CID 166613353

IUPAC[(3aS,6aS)-3a-(hydroxymethyl)-2-(6-phenylpyridazin-3-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCc1cc(C(=O)N2C[C@@H]3CN(c4ccc(-c5ccccc5)nn4)C[C@]3(CO)C2)no1
InChIInChI=1S/C22H23N5O3/c1-15-9-19(25-30-15)21(29)27-11-17-10-26(12-22(17,13-27)14-28)20-8-7-18(23-24-20)16-5-3-2-4-6-16/h2-9,17,28H,10-14H2,1H3/t17-,22+/m0/s1
InChIKeyCOXNIEGUPSDKCB-HTAPYJJXSA-N
MW405.46 g/mol
LogP2.01
Rot. Bonds4

About [(3aS,6aS)-3a-(hydroxymethyl)-2-(6-phenylpyridazin-3-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone

[(3aS,6aS)-3a-(hydroxymethyl)-2-(6-phenylpyridazin-3-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (PubChem CID 166613353) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is [(3aS,6aS)-3a-(hydroxymethyl)-2-(6-phenylpyridazin-3-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-3a-(hydroxymethyl)-2-(6-phenylpyridazin-3-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
PubChem CID166613353
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name[(3aS,6aS)-3a-(hydroxymethyl)-2-(6-phenylpyridazin-3-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCc1cc(C(=O)N2C[C@@H]3CN(c4ccc(-c5ccccc5)nn4)C[C@]3(CO)C2)no1
InChIInChI=1S/C22H23N5O3/c1-15-9-19(25-30-15)21(29)27-11-17-10-26(12-22(17,13-27)14-28)20-8-7-18(23-24-20)16-5-3-2-4-6-16/h2-9,17,28H,10-14H2,1H3/t17-,22+/m0/s1
InChIKeyCOXNIEGUPSDKCB-HTAPYJJXSA-N
XLogP2.01
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3aS,6aS)-3a-(hydroxymethyl)-2-(6-phenylpyridazin-3-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3a-(hydroxymethyl)-2-(6-phenylpyridazin-3-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [(3aS,6aS)-3a-(hydroxymethyl)-2-(6-phenylpyridazin-3-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (CID 166613353) is [(3aS,6aS)-3a-(hydroxymethyl)-2-(6-phenylpyridazin-3-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [(3aS,6aS)-3a-(hydroxymethyl)-2-(6-phenylpyridazin-3-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [(3aS,6aS)-3a-(hydroxymethyl)-2-(6-phenylpyridazin-3-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is Cc1cc(C(=O)N2C[C@@H]3CN(c4ccc(-c5ccccc5)nn4)C[C@]3(CO)C2)no1.
What is the InChIKey of [(3aS,6aS)-3a-(hydroxymethyl)-2-(6-phenylpyridazin-3-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The InChIKey is COXNIEGUPSDKCB-HTAPYJJXSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-15-9-19(25-30-15)21(29)27-11-17-10-26(12-22(17,13-27)14-28)20-8-7-18(23-24-20)16-5-3-2-4-6-16/h2-9,17,28H,10-14H2,1H3/t17-,22+/m0/s1.
What are the key properties of [(3aS,6aS)-3a-(hydroxymethyl)-2-(6-phenylpyridazin-3-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
[(3aS,6aS)-3a-(hydroxymethyl)-2-(6-phenylpyridazin-3-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone has a molecular weight of 405.46 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3a-(hydroxymethyl)-2-(6-phenylpyridazin-3-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 166613353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).