[(3aS,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-oxazol-4-yl)methanone;formic acid

C22H31N5O5 — CID 171707036

IUPAC[(3aS,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-oxazol-4-yl)methanone;formic acid
SMILESCc1nc(C(=O)N2C[C@@H]3CN(Cc4cc(C5CC5)on4)C[C@]3(CN(C)C)C2)co1.O=CO
InChIInChI=1S/C21H29N5O3.CH2O2/c1-14-22-18(10-28-14)20(27)26-8-16-7-25(12-21(16,13-26)11-24(2)3)9-17-6-19(29-23-17)15-4-5-15;2-1-3/h6,10,15-16H,4-5,7-9,11-13H2,1-3H3;1H,(H,2,3)/t16-,21+;/m0./s1
InChIKeyNQZOLRNOVBOOIJ-SWSMCDPZSA-N
MW445.52 g/mol
LogP1.69
Rot. Bonds6

About [(3aS,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-oxazol-4-yl)methanone;formic acid

[(3aS,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-oxazol-4-yl)methanone;formic acid (PubChem CID 171707036) has the molecular formula C22H31N5O5 and a molecular weight of 445.52 g/mol. Its IUPAC name is [(3aS,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-oxazol-4-yl)methanone;formic acid.

Molecular Properties

Compound Name[(3aS,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-oxazol-4-yl)methanone;formic acid
PubChem CID171707036
Molecular FormulaC22H31N5O5
Molecular Weight445.52 g/mol
Exact Mass445.23
IUPAC Name[(3aS,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-oxazol-4-yl)methanone;formic acid
SMILESCc1nc(C(=O)N2C[C@@H]3CN(Cc4cc(C5CC5)on4)C[C@]3(CN(C)C)C2)co1.O=CO
InChIInChI=1S/C21H29N5O3.CH2O2/c1-14-22-18(10-28-14)20(27)26-8-16-7-25(12-21(16,13-26)11-24(2)3)9-17-6-19(29-23-17)15-4-5-15;2-1-3/h6,10,15-16H,4-5,7-9,11-13H2,1-3H3;1H,(H,2,3)/t16-,21+;/m0./s1
InChIKeyNQZOLRNOVBOOIJ-SWSMCDPZSA-N
XLogP1.69
TPSA116.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-oxazol-4-yl)methanone;formic acid?
The IUPAC name of [(3aS,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-oxazol-4-yl)methanone;formic acid (CID 171707036) is [(3aS,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-oxazol-4-yl)methanone;formic acid.
What is the SMILES notation for [(3aS,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-oxazol-4-yl)methanone;formic acid?
The canonical SMILES for [(3aS,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-oxazol-4-yl)methanone;formic acid is Cc1nc(C(=O)N2C[C@@H]3CN(Cc4cc(C5CC5)on4)C[C@]3(CN(C)C)C2)co1.O=CO.
What is the InChIKey of [(3aS,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-oxazol-4-yl)methanone;formic acid?
The InChIKey is NQZOLRNOVBOOIJ-SWSMCDPZSA-N. The full InChI is InChI=1S/C21H29N5O3.CH2O2/c1-14-22-18(10-28-14)20(27)26-8-16-7-25(12-21(16,13-26)11-24(2)3)9-17-6-19(29-23-17)15-4-5-15;2-1-3/h6,10,15-16H,4-5,7-9,11-13H2,1-3H3;1H,(H,2,3)/t16-,21+;/m0./s1.
What are the key properties of [(3aS,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-oxazol-4-yl)methanone;formic acid?
[(3aS,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-oxazol-4-yl)methanone;formic acid has a molecular weight of 445.52 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-oxazol-4-yl)methanone;formic acid is sourced from PubChem (CID 171707036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).