1-[(3aR,6aR)-5-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]butan-1-one;formic acid

C24H39N5O4 — CID 171707950

IUPAC1-[(3aR,6aR)-5-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]butan-1-one;formic acid
SMILESCCCC(=O)N1C[C@@H]2CN(C(=O)c3cn[nH]c3C3CCCCC3)C[C@]2(CN(C)C)C1.O=CO
InChIInChI=1S/C23H37N5O2.CH2O2/c1-4-8-20(29)27-12-18-13-28(16-23(18,15-27)14-26(2)3)22(30)19-11-24-25-21(19)17-9-6-5-7-10-17;2-1-3/h11,17-18H,4-10,12-16H2,1-3H3,(H,24,25);1H,(H,2,3)/t18-,23+;/m1./s1
InChIKeyMSADBBHEEHORKP-IMIWJGOWSA-N
MW461.61 g/mol
LogP2.42
Rot. Bonds6

About 1-[(3aR,6aR)-5-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]butan-1-one;formic acid

1-[(3aR,6aR)-5-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]butan-1-one;formic acid (PubChem CID 171707950) has the molecular formula C24H39N5O4 and a molecular weight of 461.61 g/mol. Its IUPAC name is 1-[(3aR,6aR)-5-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]butan-1-one;formic acid.

Molecular Properties

Compound Name1-[(3aR,6aR)-5-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]butan-1-one;formic acid
PubChem CID171707950
Molecular FormulaC24H39N5O4
Molecular Weight461.61 g/mol
Exact Mass461.30
IUPAC Name1-[(3aR,6aR)-5-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]butan-1-one;formic acid
SMILESCCCC(=O)N1C[C@@H]2CN(C(=O)c3cn[nH]c3C3CCCCC3)C[C@]2(CN(C)C)C1.O=CO
InChIInChI=1S/C23H37N5O2.CH2O2/c1-4-8-20(29)27-12-18-13-28(16-23(18,15-27)14-26(2)3)22(30)19-11-24-25-21(19)17-9-6-5-7-10-17;2-1-3/h11,17-18H,4-10,12-16H2,1-3H3,(H,24,25);1H,(H,2,3)/t18-,23+;/m1./s1
InChIKeyMSADBBHEEHORKP-IMIWJGOWSA-N
XLogP2.42
TPSA109.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3aR,6aR)-5-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]butan-1-one;formic acid?
The IUPAC name of 1-[(3aR,6aR)-5-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]butan-1-one;formic acid (CID 171707950) is 1-[(3aR,6aR)-5-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]butan-1-one;formic acid.
What is the SMILES notation for 1-[(3aR,6aR)-5-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]butan-1-one;formic acid?
The canonical SMILES for 1-[(3aR,6aR)-5-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]butan-1-one;formic acid is CCCC(=O)N1C[C@@H]2CN(C(=O)c3cn[nH]c3C3CCCCC3)C[C@]2(CN(C)C)C1.O=CO.
What is the InChIKey of 1-[(3aR,6aR)-5-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]butan-1-one;formic acid?
The InChIKey is MSADBBHEEHORKP-IMIWJGOWSA-N. The full InChI is InChI=1S/C23H37N5O2.CH2O2/c1-4-8-20(29)27-12-18-13-28(16-23(18,15-27)14-26(2)3)22(30)19-11-24-25-21(19)17-9-6-5-7-10-17;2-1-3/h11,17-18H,4-10,12-16H2,1-3H3,(H,24,25);1H,(H,2,3)/t18-,23+;/m1./s1.
What are the key properties of 1-[(3aR,6aR)-5-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]butan-1-one;formic acid?
1-[(3aR,6aR)-5-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]butan-1-one;formic acid has a molecular weight of 461.61 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aR)-5-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]butan-1-one;formic acid is sourced from PubChem (CID 171707950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).