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

C19H30N4O3 — CID 172670915

IUPACN-[(3aS,5R,6R,7aR)-6-hydroxy-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(C(=O)CCc3c(C)nn(C)c3C)C[C@@H]2C[C@H]1O
InChIInChI=1S/C19H30N4O3/c1-11-16(12(2)22(4)21-11)5-6-19(26)23-9-14-7-17(20-13(3)24)18(25)8-15(14)10-23/h14-15,17-18,25H,5-10H2,1-4H3,(H,20,24)/t14-,15+,17-,18-/m1/s1
InChIKeyJQEIHPWYTOYXOM-CYGHRXIMSA-N
MW362.47 g/mol
LogP0.70
Rot. Bonds4

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

N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (PubChem CID 172670915) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,5R,6R,7aR)-6-hydroxy-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
PubChem CID172670915
Molecular FormulaC19H30N4O3
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC NameN-[(3aS,5R,6R,7aR)-6-hydroxy-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(C(=O)CCc3c(C)nn(C)c3C)C[C@@H]2C[C@H]1O
InChIInChI=1S/C19H30N4O3/c1-11-16(12(2)22(4)21-11)5-6-19(26)23-9-14-7-17(20-13(3)24)18(25)8-15(14)10-23/h14-15,17-18,25H,5-10H2,1-4H3,(H,20,24)/t14-,15+,17-,18-/m1/s1
InChIKeyJQEIHPWYTOYXOM-CYGHRXIMSA-N
XLogP0.70
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-hydroxypiperidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 43416095
1-[(3R,4R)-4-hydroxy-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 155495570
N-[(3R,4S)-4-propyl-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]pyrrolidin-3-yl]methanesulfonamide
CID 164641373
1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 131909953
(1R,2R,9R)-11-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110195029
1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63032850
1-[4-[(1S,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 96500760
1-thiomorpholin-4-yl-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 71688984
4-hydroxy-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 43356916
1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 24669751
1-(4-hydroxy-1,2-oxazolidin-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 70769125
3-cyclopentyl-1-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperazin-1-yl]propan-1-one
CID 134021038

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The IUPAC name of N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (CID 172670915) is N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.
What is the SMILES notation for N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The canonical SMILES for N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is CC(=O)N[C@@H]1C[C@@H]2CN(C(=O)CCc3c(C)nn(C)c3C)C[C@@H]2C[C@H]1O.
What is the InChIKey of N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The InChIKey is JQEIHPWYTOYXOM-CYGHRXIMSA-N. The full InChI is InChI=1S/C19H30N4O3/c1-11-16(12(2)22(4)21-11)5-6-19(26)23-9-14-7-17(20-13(3)24)18(25)8-15(14)10-23/h14-15,17-18,25H,5-10H2,1-4H3,(H,20,24)/t14-,15+,17-,18-/m1/s1.
What are the key properties of N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide has a molecular weight of 362.47 g/mol, XLogP of 0.70, 4 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)-6-hydroxy-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is sourced from PubChem (CID 172670915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).