N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(2-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(dimethylamino)acetamide

C22H31N5O2 — CID 172657562

IUPACN-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(2-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(dimethylamino)acetamide
SMILESCN(C)CC(=O)N[C@H]1C[C@H]2CN(Cc3ccccc3-n3cccn3)C[C@H]2C[C@@H]1O
InChIInChI=1S/C22H31N5O2/c1-25(2)15-22(29)24-19-10-17-13-26(14-18(17)11-21(19)28)12-16-6-3-4-7-20(16)27-9-5-8-23-27/h3-9,17-19,21,28H,10-15H2,1-2H3,(H,24,29)/t17-,18+,19-,21-/m0/s1
InChIKeyTWYYHTZFCIAXGM-JTJHWIPRSA-N
MW397.52 g/mol
LogP1.12
Rot. Bonds6

About N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(2-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(dimethylamino)acetamide

N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(2-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(dimethylamino)acetamide (PubChem CID 172657562) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(2-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(2-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(dimethylamino)acetamide
PubChem CID172657562
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(2-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(dimethylamino)acetamide
SMILESCN(C)CC(=O)N[C@H]1C[C@H]2CN(Cc3ccccc3-n3cccn3)C[C@H]2C[C@@H]1O
InChIInChI=1S/C22H31N5O2/c1-25(2)15-22(29)24-19-10-17-13-26(14-18(17)11-21(19)28)12-16-6-3-4-7-20(16)27-9-5-8-23-27/h3-9,17-19,21,28H,10-15H2,1-2H3,(H,24,29)/t17-,18+,19-,21-/m0/s1
InChIKeyTWYYHTZFCIAXGM-JTJHWIPRSA-N
XLogP1.12
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(2-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(dimethylamino)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(2-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(2-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(dimethylamino)acetamide (CID 172657562) is N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(2-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(2-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(2-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(dimethylamino)acetamide is CN(C)CC(=O)N[C@H]1C[C@H]2CN(Cc3ccccc3-n3cccn3)C[C@H]2C[C@@H]1O.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(2-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(dimethylamino)acetamide?
The InChIKey is TWYYHTZFCIAXGM-JTJHWIPRSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-25(2)15-22(29)24-19-10-17-13-26(14-18(17)11-21(19)28)12-16-6-3-4-7-20(16)27-9-5-8-23-27/h3-9,17-19,21,28H,10-15H2,1-2H3,(H,24,29)/t17-,18+,19-,21-/m0/s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(2-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(dimethylamino)acetamide?
N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(2-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(dimethylamino)acetamide has a molecular weight of 397.52 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(2-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 172657562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).