1-[(3aS,6aS)-2-(4-methylphthalazin-1-yl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;formic acid

C21H31N5O6S — CID 171329959

IUPAC1-[(3aS,6aS)-2-(4-methylphthalazin-1-yl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;formic acid
SMILESCc1nnc(N2C[C@H]3CN(S(C)(=O)=O)C[C@@]3(CN(C)C)C2)c2ccccc12.O=CO.O=CO
InChIInChI=1S/C19H27N5O2S.2CH2O2/c1-14-16-7-5-6-8-17(16)18(21-20-14)23-9-15-10-24(27(4,25)26)13-19(15,12-23)11-22(2)3;2*2-1-3/h5-8,15H,9-13H2,1-4H3;2*1H,(H,2,3)/t15-,19+;;/m0../s1
InChIKeyMHPKQWXTPHAZHE-GMWJYZTKSA-N
MW481.58 g/mol
LogP0.60
Rot. Bonds4

About 1-[(3aS,6aS)-2-(4-methylphthalazin-1-yl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;formic acid

1-[(3aS,6aS)-2-(4-methylphthalazin-1-yl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;formic acid (PubChem CID 171329959) has the molecular formula C21H31N5O6S and a molecular weight of 481.58 g/mol. Its IUPAC name is 1-[(3aS,6aS)-2-(4-methylphthalazin-1-yl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;formic acid.

Molecular Properties

Compound Name1-[(3aS,6aS)-2-(4-methylphthalazin-1-yl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;formic acid
PubChem CID171329959
Molecular FormulaC21H31N5O6S
Molecular Weight481.58 g/mol
Exact Mass481.20
IUPAC Name1-[(3aS,6aS)-2-(4-methylphthalazin-1-yl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;formic acid
SMILESCc1nnc(N2C[C@H]3CN(S(C)(=O)=O)C[C@@]3(CN(C)C)C2)c2ccccc12.O=CO.O=CO
InChIInChI=1S/C19H27N5O2S.2CH2O2/c1-14-16-7-5-6-8-17(16)18(21-20-14)23-9-15-10-24(27(4,25)26)13-19(15,12-23)11-22(2)3;2*2-1-3/h5-8,15H,9-13H2,1-4H3;2*1H,(H,2,3)/t15-,19+;;/m0../s1
InChIKeyMHPKQWXTPHAZHE-GMWJYZTKSA-N
XLogP0.60
TPSA144.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 50.60
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 1-[(3aS,6aS)-2-(4-methylphthalazin-1-yl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;formic acid?
The IUPAC name of 1-[(3aS,6aS)-2-(4-methylphthalazin-1-yl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;formic acid (CID 171329959) is 1-[(3aS,6aS)-2-(4-methylphthalazin-1-yl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;formic acid.
What is the SMILES notation for 1-[(3aS,6aS)-2-(4-methylphthalazin-1-yl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;formic acid?
The canonical SMILES for 1-[(3aS,6aS)-2-(4-methylphthalazin-1-yl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;formic acid is Cc1nnc(N2C[C@H]3CN(S(C)(=O)=O)C[C@@]3(CN(C)C)C2)c2ccccc12.O=CO.O=CO.
What is the InChIKey of 1-[(3aS,6aS)-2-(4-methylphthalazin-1-yl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;formic acid?
The InChIKey is MHPKQWXTPHAZHE-GMWJYZTKSA-N. The full InChI is InChI=1S/C19H27N5O2S.2CH2O2/c1-14-16-7-5-6-8-17(16)18(21-20-14)23-9-15-10-24(27(4,25)26)13-19(15,12-23)11-22(2)3;2*2-1-3/h5-8,15H,9-13H2,1-4H3;2*1H,(H,2,3)/t15-,19+;;/m0../s1.
What are the key properties of 1-[(3aS,6aS)-2-(4-methylphthalazin-1-yl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;formic acid?
1-[(3aS,6aS)-2-(4-methylphthalazin-1-yl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;formic acid has a molecular weight of 481.58 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-2-(4-methylphthalazin-1-yl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;formic acid is sourced from PubChem (CID 171329959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).