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

C21H31N7O4 — CID 171712851

IUPAC[(3aS,6aS)-3a-[(dimethylamino)methyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-methoxy-3-pyridinyl)methanone;formic acid
SMILESCOc1ccc(C(=O)N2C[C@@H]3CN(Cc4n[nH]c(C)n4)C[C@]3(CN(C)C)C2)cn1.O=CO
InChIInChI=1S/C20H29N7O2.CH2O2/c1-14-22-17(24-23-14)10-26-8-16-9-27(13-20(16,12-26)11-25(2)3)19(28)15-5-6-18(29-4)21-7-15;2-1-3/h5-7,16H,8-13H2,1-4H3,(H,22,23,24);1H,(H,2,3)/t16-,20+;/m0./s1
InChIKeyVVBBTZGVRRECIB-VASSOYJASA-N
MW445.52 g/mol
LogP0.35
Rot. Bonds6

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

[(3aS,6aS)-3a-[(dimethylamino)methyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-methoxy-3-pyridinyl)methanone;formic acid (PubChem CID 171712851) has the molecular formula C21H31N7O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is [(3aS,6aS)-3a-[(dimethylamino)methyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-methoxy-3-pyridinyl)methanone;formic acid.

Molecular Properties

Compound Name[(3aS,6aS)-3a-[(dimethylamino)methyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-methoxy-3-pyridinyl)methanone;formic acid
PubChem CID171712851
Molecular FormulaC21H31N7O4
Molecular Weight445.52 g/mol
Exact Mass445.24
IUPAC Name[(3aS,6aS)-3a-[(dimethylamino)methyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-methoxy-3-pyridinyl)methanone;formic acid
SMILESCOc1ccc(C(=O)N2C[C@@H]3CN(Cc4n[nH]c(C)n4)C[C@]3(CN(C)C)C2)cn1.O=CO
InChIInChI=1S/C20H29N7O2.CH2O2/c1-14-22-17(24-23-14)10-26-8-16-9-27(13-20(16,12-26)11-25(2)3)19(28)15-5-6-18(29-4)21-7-15;2-1-3/h5-7,16H,8-13H2,1-4H3,(H,22,23,24);1H,(H,2,3)/t16-,20+;/m0./s1
InChIKeyVVBBTZGVRRECIB-VASSOYJASA-N
XLogP0.35
TPSA127.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 50.35
H-Bond Donors ≤ 52
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)-3a-[(dimethylamino)methyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-methoxy-3-pyridinyl)methanone;formic acid?
The IUPAC name of [(3aS,6aS)-3a-[(dimethylamino)methyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-methoxy-3-pyridinyl)methanone;formic acid (CID 171712851) is [(3aS,6aS)-3a-[(dimethylamino)methyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-methoxy-3-pyridinyl)methanone;formic acid.
What is the SMILES notation for [(3aS,6aS)-3a-[(dimethylamino)methyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-methoxy-3-pyridinyl)methanone;formic acid?
The canonical SMILES for [(3aS,6aS)-3a-[(dimethylamino)methyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-methoxy-3-pyridinyl)methanone;formic acid is COc1ccc(C(=O)N2C[C@@H]3CN(Cc4n[nH]c(C)n4)C[C@]3(CN(C)C)C2)cn1.O=CO.
What is the InChIKey of [(3aS,6aS)-3a-[(dimethylamino)methyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-methoxy-3-pyridinyl)methanone;formic acid?
The InChIKey is VVBBTZGVRRECIB-VASSOYJASA-N. The full InChI is InChI=1S/C20H29N7O2.CH2O2/c1-14-22-17(24-23-14)10-26-8-16-9-27(13-20(16,12-26)11-25(2)3)19(28)15-5-6-18(29-4)21-7-15;2-1-3/h5-7,16H,8-13H2,1-4H3,(H,22,23,24);1H,(H,2,3)/t16-,20+;/m0./s1.
What are the key properties of [(3aS,6aS)-3a-[(dimethylamino)methyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-methoxy-3-pyridinyl)methanone;formic acid?
[(3aS,6aS)-3a-[(dimethylamino)methyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-methoxy-3-pyridinyl)methanone;formic acid has a molecular weight of 445.52 g/mol, XLogP of 0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3a-[(dimethylamino)methyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-methoxy-3-pyridinyl)methanone;formic acid is sourced from PubChem (CID 171712851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).