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

C24H34N4O2 — CID 172667707

IUPACN-[(3aS,5R,6R,7aR)-2-[[1-(4-butylphenyl)pyrazol-4-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCCCCc1ccc(-n2cc(CN3C[C@H]4C[C@@H](NC(C)=O)[C@H](O)C[C@H]4C3)cn2)cc1
InChIInChI=1S/C24H34N4O2/c1-3-4-5-18-6-8-22(9-7-18)28-14-19(12-25-28)13-27-15-20-10-23(26-17(2)29)24(30)11-21(20)16-27/h6-9,12,14,20-21,23-24,30H,3-5,10-11,13,15-16H2,1-2H3,(H,26,29)/t20-,21+,23-,24-/m1/s1
InChIKeyPOKHMEQJWFRNAM-CBJLPSGESA-N
MW410.56 g/mol
LogP2.92
Rot. Bonds7

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

N-[(3aS,5R,6R,7aR)-2-[[1-(4-butylphenyl)pyrazol-4-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (PubChem CID 172667707) has the molecular formula C24H34N4O2 and a molecular weight of 410.56 g/mol. Its IUPAC name is N-[(3aS,5R,6R,7aR)-2-[[1-(4-butylphenyl)pyrazol-4-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,5R,6R,7aR)-2-[[1-(4-butylphenyl)pyrazol-4-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
PubChem CID172667707
Molecular FormulaC24H34N4O2
Molecular Weight410.56 g/mol
Exact Mass410.27
IUPAC NameN-[(3aS,5R,6R,7aR)-2-[[1-(4-butylphenyl)pyrazol-4-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCCCCc1ccc(-n2cc(CN3C[C@H]4C[C@@H](NC(C)=O)[C@H](O)C[C@H]4C3)cn2)cc1
InChIInChI=1S/C24H34N4O2/c1-3-4-5-18-6-8-22(9-7-18)28-14-19(12-25-28)13-27-15-20-10-23(26-17(2)29)24(30)11-21(20)16-27/h6-9,12,14,20-21,23-24,30H,3-5,10-11,13,15-16H2,1-2H3,(H,26,29)/t20-,21+,23-,24-/m1/s1
InChIKeyPOKHMEQJWFRNAM-CBJLPSGESA-N
XLogP2.92
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[4-[[(3aS,5R,6R,7aR)-5-acetamido-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]phenyl]acetic acid
CID 172657166
N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[(3-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172661879
1-(4-butylphenyl)pyrazole-4-carboxylic acid
CID 82365506
N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(1H-indol-6-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172669929
N-[(3S,4R)-1-[(1-ethylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide
CID 70782992
(4R)-1-[[1-(4-butylphenyl)pyrazol-4-yl]methyl]-4-(hydroxymethyl)azepan-4-ol
CID 95713969
N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(isoquinolin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 175643354
N-[(3aS,5R,6R,7aR)-2-[(2,5-dimethylphenyl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172662093
N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172665468
1-(4-butylphenyl)-3-(1-phenylpyrazol-4-yl)urea
CID 153390159
N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(5-pyridin-3-ylpentanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172672577
N-[(3R,4S)-1-[(1-ethylpyrazol-4-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
CID 133128197

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5R,6R,7aR)-2-[[1-(4-butylphenyl)pyrazol-4-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The IUPAC name of N-[(3aS,5R,6R,7aR)-2-[[1-(4-butylphenyl)pyrazol-4-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (CID 172667707) is N-[(3aS,5R,6R,7aR)-2-[[1-(4-butylphenyl)pyrazol-4-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.
What is the SMILES notation for N-[(3aS,5R,6R,7aR)-2-[[1-(4-butylphenyl)pyrazol-4-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The canonical SMILES for N-[(3aS,5R,6R,7aR)-2-[[1-(4-butylphenyl)pyrazol-4-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is CCCCc1ccc(-n2cc(CN3C[C@H]4C[C@@H](NC(C)=O)[C@H](O)C[C@H]4C3)cn2)cc1.
What is the InChIKey of N-[(3aS,5R,6R,7aR)-2-[[1-(4-butylphenyl)pyrazol-4-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The InChIKey is POKHMEQJWFRNAM-CBJLPSGESA-N. The full InChI is InChI=1S/C24H34N4O2/c1-3-4-5-18-6-8-22(9-7-18)28-14-19(12-25-28)13-27-15-20-10-23(26-17(2)29)24(30)11-21(20)16-27/h6-9,12,14,20-21,23-24,30H,3-5,10-11,13,15-16H2,1-2H3,(H,26,29)/t20-,21+,23-,24-/m1/s1.
What are the key properties of N-[(3aS,5R,6R,7aR)-2-[[1-(4-butylphenyl)pyrazol-4-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
N-[(3aS,5R,6R,7aR)-2-[[1-(4-butylphenyl)pyrazol-4-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide has a molecular weight of 410.56 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5R,6R,7aR)-2-[[1-(4-butylphenyl)pyrazol-4-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is sourced from PubChem (CID 172667707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).