2-[(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(3-acetamido-4-methylphenyl)acetamide

C24H31N5O2 — CID 110152769

IUPAC2-[(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(3-acetamido-4-methylphenyl)acetamide
SMILESCC(=O)Nc1cc(NC(=O)CN2C[C@H]3CCC[C@H](Cc4cnccn4)[C@H]3C2)ccc1C
InChIInChI=1S/C24H31N5O2/c1-16-6-7-20(11-23(16)27-17(2)30)28-24(31)15-29-13-19-5-3-4-18(22(19)14-29)10-21-12-25-8-9-26-21/h6-9,11-12,18-19,22H,3-5,10,13-15H2,1-2H3,(H,27,30)(H,28,31)/t18-,19-,22-/m1/s1
InChIKeyKQHWUMKSJFEKIC-WOIUINJBSA-N
MW421.55 g/mol
LogP3.27
Rot. Bonds6

About 2-[(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(3-acetamido-4-methylphenyl)acetamide

2-[(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(3-acetamido-4-methylphenyl)acetamide (PubChem CID 110152769) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 2-[(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(3-acetamido-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(3-acetamido-4-methylphenyl)acetamide
PubChem CID110152769
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name2-[(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(3-acetamido-4-methylphenyl)acetamide
SMILESCC(=O)Nc1cc(NC(=O)CN2C[C@H]3CCC[C@H](Cc4cnccn4)[C@H]3C2)ccc1C
InChIInChI=1S/C24H31N5O2/c1-16-6-7-20(11-23(16)27-17(2)30)28-24(31)15-29-13-19-5-3-4-18(22(19)14-29)10-21-12-25-8-9-26-21/h6-9,11-12,18-19,22H,3-5,10,13-15H2,1-2H3,(H,27,30)(H,28,31)/t18-,19-,22-/m1/s1
InChIKeyKQHWUMKSJFEKIC-WOIUINJBSA-N
XLogP3.27
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(3-acetamido-4-methylphenyl)acetamide with MolForge

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Related Compounds

2-[(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 110152727
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N-(4-acetylphenyl)acetamide
CID 171130359
N-(3-acetamido-4-methylphenyl)-2-(cyclopentylamino)acetamide
CID 60851393
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N-(3-methylphenyl)acetamide
CID 155981782
N-(3,4-dimethylphenyl)-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide
CID 18146820
N-[4-methyl-3-[(2-piperidin-1-ylacetyl)amino]phenyl]-3-pyridin-3-ylpropanamide
CID 86852146
2-(cyclopropylmethylamino)-N-[4-methyl-3-[(2-piperidin-1-ylacetyl)amino]phenyl]acetamide
CID 119865177
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 11940890
2-[(6S)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 124969639
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methylphenyl)acetamide
CID 11940545
2-amino-N-[4-methyl-3-[(2-piperidin-1-ylacetyl)amino]phenyl]acetamide
CID 119865183
2-[(6R)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide
CID 129456330

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(3-acetamido-4-methylphenyl)acetamide?
The IUPAC name of 2-[(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(3-acetamido-4-methylphenyl)acetamide (CID 110152769) is 2-[(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(3-acetamido-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(3-acetamido-4-methylphenyl)acetamide?
The canonical SMILES for 2-[(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(3-acetamido-4-methylphenyl)acetamide is CC(=O)Nc1cc(NC(=O)CN2C[C@H]3CCC[C@H](Cc4cnccn4)[C@H]3C2)ccc1C.
What is the InChIKey of 2-[(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(3-acetamido-4-methylphenyl)acetamide?
The InChIKey is KQHWUMKSJFEKIC-WOIUINJBSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-16-6-7-20(11-23(16)27-17(2)30)28-24(31)15-29-13-19-5-3-4-18(22(19)14-29)10-21-12-25-8-9-26-21/h6-9,11-12,18-19,22H,3-5,10,13-15H2,1-2H3,(H,27,30)(H,28,31)/t18-,19-,22-/m1/s1.
What are the key properties of 2-[(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(3-acetamido-4-methylphenyl)acetamide?
2-[(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(3-acetamido-4-methylphenyl)acetamide has a molecular weight of 421.55 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(3-acetamido-4-methylphenyl)acetamide is sourced from PubChem (CID 110152769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).