N-[(3aR,5S,6S,7aS)-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide

C21H31N5O3 — CID 172673354

IUPACN-[(3aR,5S,6S,7aS)-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
SMILESCCc1cc(CN2C[C@H]3C[C@H](O)[C@@H](NC(=O)Cn4nc(C)cc4C)C[C@H]3C2)on1
InChIInChI=1S/C21H31N5O3/c1-4-17-8-18(29-24-17)11-25-9-15-6-19(20(27)7-16(15)10-25)22-21(28)12-26-14(3)5-13(2)23-26/h5,8,15-16,19-20,27H,4,6-7,9-12H2,1-3H3,(H,22,28)/t15-,16+,19-,20-/m0/s1
InChIKeyKXAKJIBHFSCEQF-JSJNYSNDSA-N
MW401.51 g/mol
LogP1.44
Rot. Bonds6

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

N-[(3aR,5S,6S,7aS)-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide (PubChem CID 172673354) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
PubChem CID172673354
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC NameN-[(3aR,5S,6S,7aS)-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
SMILESCCc1cc(CN2C[C@H]3C[C@H](O)[C@@H](NC(=O)Cn4nc(C)cc4C)C[C@H]3C2)on1
InChIInChI=1S/C21H31N5O3/c1-4-17-8-18(29-24-17)11-25-9-15-6-19(20(27)7-16(15)10-25)22-21(28)12-26-14(3)5-13(2)23-26/h5,8,15-16,19-20,27H,4,6-7,9-12H2,1-3H3,(H,22,28)/t15-,16+,19-,20-/m0/s1
InChIKeyKXAKJIBHFSCEQF-JSJNYSNDSA-N
XLogP1.44
TPSA96.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-(azetidin-3-yl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 66185586
(1R,6R)-6-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]cyclohex-3-ene-1-carboxamide
CID 122569856
2-(3,5-dimethylpyrazol-1-yl)-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]acetamide
CID 110125512
2-(3,5-dimethylpyrazol-1-yl)-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]acetamide
CID 128986083
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-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 155501773
2-(3,5-dimethylpyrazol-1-yl)-N-pyrrolidin-3-ylacetamide;dihydrochloride
CID 119449670
2-(3-methyl-1,2-oxazol-5-yl)-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]acetamide
CID 72939147
2-[[3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 167802867
(3R,4S)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-3,4-diol
CID 115278409
1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(3-propyl-1,2-oxazol-5-yl)methyl]urea
CID 72898179
N-(cyclopropylmethyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 55028096

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide?
The IUPAC name of N-[(3aR,5S,6S,7aS)-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide (CID 172673354) is N-[(3aR,5S,6S,7aS)-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide is CCc1cc(CN2C[C@H]3C[C@H](O)[C@@H](NC(=O)Cn4nc(C)cc4C)C[C@H]3C2)on1.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide?
The InChIKey is KXAKJIBHFSCEQF-JSJNYSNDSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-4-17-8-18(29-24-17)11-25-9-15-6-19(20(27)7-16(15)10-25)22-21(28)12-26-14(3)5-13(2)23-26/h5,8,15-16,19-20,27H,4,6-7,9-12H2,1-3H3,(H,22,28)/t15-,16+,19-,20-/m0/s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide?
N-[(3aR,5S,6S,7aS)-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide has a molecular weight of 401.51 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide is sourced from PubChem (CID 172673354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).