(3aS,5S,6S,7aR)-N-benzyl-5-[2-(dimethylamino)-2-oxoethoxy]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide

C23H31N5O3 — CID 154813019

IUPAC(3aS,5S,6S,7aR)-N-benzyl-5-[2-(dimethylamino)-2-oxoethoxy]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
SMILESCN(C)C(=O)CO[C@H]1C[C@@H]2CN(C(=O)NCc3ccccc3)C[C@@H]2C[C@@H]1n1cccn1
InChIInChI=1S/C23H31N5O3/c1-26(2)22(29)16-31-21-12-19-15-27(23(30)24-13-17-7-4-3-5-8-17)14-18(19)11-20(21)28-10-6-9-25-28/h3-10,18-21H,11-16H2,1-2H3,(H,24,30)/t18-,19+,20-,21-/m0/s1
InChIKeyAVZLGCINCYMYHR-WOZUAGRISA-N
MW425.53 g/mol
LogP2.15
Rot. Bonds6

About (3aS,5S,6S,7aR)-N-benzyl-5-[2-(dimethylamino)-2-oxoethoxy]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide

(3aS,5S,6S,7aR)-N-benzyl-5-[2-(dimethylamino)-2-oxoethoxy]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide (PubChem CID 154813019) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is (3aS,5S,6S,7aR)-N-benzyl-5-[2-(dimethylamino)-2-oxoethoxy]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide.

Molecular Properties

Compound Name(3aS,5S,6S,7aR)-N-benzyl-5-[2-(dimethylamino)-2-oxoethoxy]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
PubChem CID154813019
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name(3aS,5S,6S,7aR)-N-benzyl-5-[2-(dimethylamino)-2-oxoethoxy]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
SMILESCN(C)C(=O)CO[C@H]1C[C@@H]2CN(C(=O)NCc3ccccc3)C[C@@H]2C[C@@H]1n1cccn1
InChIInChI=1S/C23H31N5O3/c1-26(2)22(29)16-31-21-12-19-15-27(23(30)24-13-17-7-4-3-5-8-17)14-18(19)11-20(21)28-10-6-9-25-28/h3-10,18-21H,11-16H2,1-2H3,(H,24,30)/t18-,19+,20-,21-/m0/s1
InChIKeyAVZLGCINCYMYHR-WOZUAGRISA-N
XLogP2.15
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,5S,6S,7aR)-N-benzyl-5-[2-(dimethylamino)-2-oxoethoxy]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide with MolForge

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Related Compounds

2-[[(3aS,5S,6S,7aR)-2-cyclohexyl-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide
CID 154813062
2-[[(3aS,5S,6S,7aR)-6-(4-methylpyrazol-1-yl)-2-(thiophen-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide
CID 154812896
N-benzyl-4-(pyrazol-1-ylmethyl)piperidine-1-carboxamide
CID 71781180
N-benzyl-2-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 155799453
(3aR,6aS)-2-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 52934029
4-[[[3-[benzyl(methyl)amino]azetidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020404
N-benzyl-3-methoxypyrrolidine-1-carboxamide
CID 107653241
N-benzyl-4-methylpiperidine-1-carboxamide
CID 18715459
5-methyl-1-[[2-(2-phenylethyl)pyrazol-3-yl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122123107
2-[1-(pyridin-4-ylmethylcarbamoyl)azetidin-3-yl]acetic acid
CID 64619007
N-benzyl-4-(2-methylpropyl)piperazine-1-carboxamide
CID 47120826
N-benzyl-4-hydroxy-3-methylpiperidine-1-carboxamide
CID 104954561

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6S,7aR)-N-benzyl-5-[2-(dimethylamino)-2-oxoethoxy]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The IUPAC name of (3aS,5S,6S,7aR)-N-benzyl-5-[2-(dimethylamino)-2-oxoethoxy]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide (CID 154813019) is (3aS,5S,6S,7aR)-N-benzyl-5-[2-(dimethylamino)-2-oxoethoxy]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide.
What is the SMILES notation for (3aS,5S,6S,7aR)-N-benzyl-5-[2-(dimethylamino)-2-oxoethoxy]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The canonical SMILES for (3aS,5S,6S,7aR)-N-benzyl-5-[2-(dimethylamino)-2-oxoethoxy]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide is CN(C)C(=O)CO[C@H]1C[C@@H]2CN(C(=O)NCc3ccccc3)C[C@@H]2C[C@@H]1n1cccn1.
What is the InChIKey of (3aS,5S,6S,7aR)-N-benzyl-5-[2-(dimethylamino)-2-oxoethoxy]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The InChIKey is AVZLGCINCYMYHR-WOZUAGRISA-N. The full InChI is InChI=1S/C23H31N5O3/c1-26(2)22(29)16-31-21-12-19-15-27(23(30)24-13-17-7-4-3-5-8-17)14-18(19)11-20(21)28-10-6-9-25-28/h3-10,18-21H,11-16H2,1-2H3,(H,24,30)/t18-,19+,20-,21-/m0/s1.
What are the key properties of (3aS,5S,6S,7aR)-N-benzyl-5-[2-(dimethylamino)-2-oxoethoxy]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
(3aS,5S,6S,7aR)-N-benzyl-5-[2-(dimethylamino)-2-oxoethoxy]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6S,7aR)-N-benzyl-5-[2-(dimethylamino)-2-oxoethoxy]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide is sourced from PubChem (CID 154813019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).