1-[(3aS,6aS)-5-[2-(dimethylamino)acetyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one

C21H36N6O2 — CID 165418993

IUPAC1-[(3aS,6aS)-5-[2-(dimethylamino)acetyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
SMILESCc1cc(C)n(CCC(=O)N2C[C@H]3CN(C(=O)CN(C)C)C[C@@]3(CN(C)C)C2)n1
InChIInChI=1S/C21H36N6O2/c1-16-9-17(2)27(22-16)8-7-19(28)25-10-18-11-26(20(29)12-23(3)4)15-21(18,14-25)13-24(5)6/h9,18H,7-8,10-15H2,1-6H3/t18-,21+/m0/s1
InChIKeyUIYNXVTZNDCIFX-GHTZIAJQSA-N
MW404.56 g/mol
LogP0.30
Rot. Bonds7

About 1-[(3aS,6aS)-5-[2-(dimethylamino)acetyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one

1-[(3aS,6aS)-5-[2-(dimethylamino)acetyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one (PubChem CID 165418993) has the molecular formula C21H36N6O2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 1-[(3aS,6aS)-5-[2-(dimethylamino)acetyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3aS,6aS)-5-[2-(dimethylamino)acetyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
PubChem CID165418993
Molecular FormulaC21H36N6O2
Molecular Weight404.56 g/mol
Exact Mass404.29
IUPAC Name1-[(3aS,6aS)-5-[2-(dimethylamino)acetyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
SMILESCc1cc(C)n(CCC(=O)N2C[C@H]3CN(C(=O)CN(C)C)C[C@@]3(CN(C)C)C2)n1
InChIInChI=1S/C21H36N6O2/c1-16-9-17(2)27(22-16)8-7-19(28)25-10-18-11-26(20(29)12-23(3)4)15-21(18,14-25)13-24(5)6/h9,18H,7-8,10-15H2,1-6H3/t18-,21+/m0/s1
InChIKeyUIYNXVTZNDCIFX-GHTZIAJQSA-N
XLogP0.30
TPSA64.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(3aS,6aS)-5-[2-(dimethylamino)acetyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one with MolForge

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Related Compounds

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2-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-4-yl]acetic acid
CID 79612728
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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-5-[2-(dimethylamino)acetyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[(3aS,6aS)-5-[2-(dimethylamino)acetyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one (CID 165418993) is 1-[(3aS,6aS)-5-[2-(dimethylamino)acetyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(3aS,6aS)-5-[2-(dimethylamino)acetyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(3aS,6aS)-5-[2-(dimethylamino)acetyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one is Cc1cc(C)n(CCC(=O)N2C[C@H]3CN(C(=O)CN(C)C)C[C@@]3(CN(C)C)C2)n1.
What is the InChIKey of 1-[(3aS,6aS)-5-[2-(dimethylamino)acetyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one?
The InChIKey is UIYNXVTZNDCIFX-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H36N6O2/c1-16-9-17(2)27(22-16)8-7-19(28)25-10-18-11-26(20(29)12-23(3)4)15-21(18,14-25)13-24(5)6/h9,18H,7-8,10-15H2,1-6H3/t18-,21+/m0/s1.
What are the key properties of 1-[(3aS,6aS)-5-[2-(dimethylamino)acetyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one?
1-[(3aS,6aS)-5-[2-(dimethylamino)acetyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one has a molecular weight of 404.56 g/mol, XLogP of 0.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-5-[2-(dimethylamino)acetyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 165418993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).