2-[[(3aS,5S,6S,7aR)-6-(4-methylpyrazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide

C21H32N6O2 — CID 154812893

IUPAC2-[[(3aS,5S,6S,7aR)-6-(4-methylpyrazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide
SMILESCc1cnn([C@H]2C[C@H]3CN(Cc4ccnn4C)C[C@H]3C[C@@H]2OCC(=O)N(C)C)c1
InChIInChI=1S/C21H32N6O2/c1-15-9-23-27(10-15)19-7-16-11-26(13-18-5-6-22-25(18)4)12-17(16)8-20(19)29-14-21(28)24(2)3/h5-6,9-10,16-17,19-20H,7-8,11-14H2,1-4H3/t16-,17+,19-,20-/m0/s1
InChIKeyOONNSXDBKQQBPA-HNJRGHQBSA-N
MW400.53 g/mol
LogP1.48
Rot. Bonds6

About 2-[[(3aS,5S,6S,7aR)-6-(4-methylpyrazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide

2-[[(3aS,5S,6S,7aR)-6-(4-methylpyrazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide (PubChem CID 154812893) has the molecular formula C21H32N6O2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 2-[[(3aS,5S,6S,7aR)-6-(4-methylpyrazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(3aS,5S,6S,7aR)-6-(4-methylpyrazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide
PubChem CID154812893
Molecular FormulaC21H32N6O2
Molecular Weight400.53 g/mol
Exact Mass400.26
IUPAC Name2-[[(3aS,5S,6S,7aR)-6-(4-methylpyrazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide
SMILESCc1cnn([C@H]2C[C@H]3CN(Cc4ccnn4C)C[C@H]3C[C@@H]2OCC(=O)N(C)C)c1
InChIInChI=1S/C21H32N6O2/c1-15-9-23-27(10-15)19-7-16-11-26(13-18-5-6-22-25(18)4)12-17(16)8-20(19)29-14-21(28)24(2)3/h5-6,9-10,16-17,19-20H,7-8,11-14H2,1-4H3/t16-,17+,19-,20-/m0/s1
InChIKeyOONNSXDBKQQBPA-HNJRGHQBSA-N
XLogP1.48
TPSA68.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[(3aS,5S,6S,7aR)-6-(4-methylpyrazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,5S,6S,7aR)-6-(4-methylpyrazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(3aS,5S,6S,7aR)-6-(4-methylpyrazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide (CID 154812893) is 2-[[(3aS,5S,6S,7aR)-6-(4-methylpyrazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(3aS,5S,6S,7aR)-6-(4-methylpyrazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(3aS,5S,6S,7aR)-6-(4-methylpyrazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide is Cc1cnn([C@H]2C[C@H]3CN(Cc4ccnn4C)C[C@H]3C[C@@H]2OCC(=O)N(C)C)c1.
What is the InChIKey of 2-[[(3aS,5S,6S,7aR)-6-(4-methylpyrazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide?
The InChIKey is OONNSXDBKQQBPA-HNJRGHQBSA-N. The full InChI is InChI=1S/C21H32N6O2/c1-15-9-23-27(10-15)19-7-16-11-26(13-18-5-6-22-25(18)4)12-17(16)8-20(19)29-14-21(28)24(2)3/h5-6,9-10,16-17,19-20H,7-8,11-14H2,1-4H3/t16-,17+,19-,20-/m0/s1.
What are the key properties of 2-[[(3aS,5S,6S,7aR)-6-(4-methylpyrazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide?
2-[[(3aS,5S,6S,7aR)-6-(4-methylpyrazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide has a molecular weight of 400.53 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,5S,6S,7aR)-6-(4-methylpyrazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide is sourced from PubChem (CID 154812893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).