1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyrazol-1-ylbutan-1-one;formic acid

C21H35N5O4 — CID 172912785

IUPAC1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyrazol-1-ylbutan-1-one;formic acid
SMILESCN1CCN([C@@H]2C[C@@H]3CN(C(=O)CCCn4cccn4)C[C@@H]3C[C@H]2O)CC1.O=CO
InChIInChI=1S/C20H33N5O2.CH2O2/c1-22-8-10-23(11-9-22)18-12-16-14-24(15-17(16)13-19(18)26)20(27)4-2-6-25-7-3-5-21-25;2-1-3/h3,5,7,16-19,26H,2,4,6,8-15H2,1H3;1H,(H,2,3)/t16-,17+,18-,19-;/m1./s1
InChIKeyVUUVNDGWECFLSW-MPIUBBFZSA-N
MW421.54 g/mol
LogP0.21
Rot. Bonds5

About 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyrazol-1-ylbutan-1-one;formic acid

1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyrazol-1-ylbutan-1-one;formic acid (PubChem CID 172912785) has the molecular formula C21H35N5O4 and a molecular weight of 421.54 g/mol. Its IUPAC name is 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyrazol-1-ylbutan-1-one;formic acid.

Molecular Properties

Compound Name1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyrazol-1-ylbutan-1-one;formic acid
PubChem CID172912785
Molecular FormulaC21H35N5O4
Molecular Weight421.54 g/mol
Exact Mass421.27
IUPAC Name1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyrazol-1-ylbutan-1-one;formic acid
SMILESCN1CCN([C@@H]2C[C@@H]3CN(C(=O)CCCn4cccn4)C[C@@H]3C[C@H]2O)CC1.O=CO
InChIInChI=1S/C20H33N5O2.CH2O2/c1-22-8-10-23(11-9-22)18-12-16-14-24(15-17(16)13-19(18)26)20(27)4-2-6-25-7-3-5-21-25;2-1-3/h3,5,7,16-19,26H,2,4,6,8-15H2,1H3;1H,(H,2,3)/t16-,17+,18-,19-;/m1./s1
InChIKeyVUUVNDGWECFLSW-MPIUBBFZSA-N
XLogP0.21
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyrazol-1-ylbutan-1-one;formic acid?
The IUPAC name of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyrazol-1-ylbutan-1-one;formic acid (CID 172912785) is 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyrazol-1-ylbutan-1-one;formic acid.
What is the SMILES notation for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyrazol-1-ylbutan-1-one;formic acid?
The canonical SMILES for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyrazol-1-ylbutan-1-one;formic acid is CN1CCN([C@@H]2C[C@@H]3CN(C(=O)CCCn4cccn4)C[C@@H]3C[C@H]2O)CC1.O=CO.
What is the InChIKey of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyrazol-1-ylbutan-1-one;formic acid?
The InChIKey is VUUVNDGWECFLSW-MPIUBBFZSA-N. The full InChI is InChI=1S/C20H33N5O2.CH2O2/c1-22-8-10-23(11-9-22)18-12-16-14-24(15-17(16)13-19(18)26)20(27)4-2-6-25-7-3-5-21-25;2-1-3/h3,5,7,16-19,26H,2,4,6,8-15H2,1H3;1H,(H,2,3)/t16-,17+,18-,19-;/m1./s1.
What are the key properties of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyrazol-1-ylbutan-1-one;formic acid?
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyrazol-1-ylbutan-1-one;formic acid has a molecular weight of 421.54 g/mol, XLogP of 0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyrazol-1-ylbutan-1-one;formic acid is sourced from PubChem (CID 172912785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).