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

C20H29N3O3 — CID 172672577

IUPACN-[(3aS,5R,6R,7aR)-6-hydroxy-2-(5-pyridin-3-ylpentanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(C(=O)CCCCc3cccnc3)C[C@@H]2C[C@H]1O
InChIInChI=1S/C20H29N3O3/c1-14(24)22-18-9-16-12-23(13-17(16)10-19(18)25)20(26)7-3-2-5-15-6-4-8-21-11-15/h4,6,8,11,16-19,25H,2-3,5,7,9-10,12-13H2,1H3,(H,22,24)/t16-,17+,18-,19-/m1/s1
InChIKeyWILWWIGUFZTKCF-FCGDIQPGSA-N
MW359.47 g/mol
LogP1.53
Rot. Bonds6

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

N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(5-pyridin-3-ylpentanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (PubChem CID 172672577) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(5-pyridin-3-ylpentanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,5R,6R,7aR)-6-hydroxy-2-(5-pyridin-3-ylpentanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
PubChem CID172672577
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC NameN-[(3aS,5R,6R,7aR)-6-hydroxy-2-(5-pyridin-3-ylpentanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(C(=O)CCCCc3cccnc3)C[C@@H]2C[C@H]1O
InChIInChI=1S/C20H29N3O3/c1-14(24)22-18-9-16-12-23(13-17(16)10-19(18)25)20(26)7-3-2-5-15-6-4-8-21-11-15/h4,6,8,11,16-19,25H,2-3,5,7,9-10,12-13H2,1H3,(H,22,24)/t16-,17+,18-,19-/m1/s1
InChIKeyWILWWIGUFZTKCF-FCGDIQPGSA-N
XLogP1.53
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-pyridin-3-ylpentan-1-one
CID 172666459
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-pyridin-3-ylpentan-1-one
CID 172667022
N-[1-(3-pyridin-3-ylpropanoyl)piperidin-3-yl]acetamide
CID 75461375
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
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-[4-(hydroxymethyl)-1-(4-phenylbutanoyl)pyrrolidin-3-yl]acetamide
CID 171142649
4-(5-pyridin-3-ylpentanoyl)-1,4-oxazepane-6-carboxylic acid
CID 138385702
1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-pyridin-3-ylpropan-1-one
CID 72696638
1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-pyridin-3-ylbutan-1-one
CID 110611606
N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(3-chlorophenyl)acetamide
CID 172655295
1,1-dimethyl-3-[4-propan-2-yl-1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]urea
CID 156606497
1-[4-(methylamino)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 175657779

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(5-pyridin-3-ylpentanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The IUPAC name of 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) is N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(5-pyridin-3-ylpentanoyl)-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-(5-pyridin-3-ylpentanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The canonical SMILES for N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(5-pyridin-3-ylpentanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is CC(=O)N[C@@H]1C[C@@H]2CN(C(=O)CCCCc3cccnc3)C[C@@H]2C[C@H]1O.
What is the InChIKey of N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(5-pyridin-3-ylpentanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The InChIKey is WILWWIGUFZTKCF-FCGDIQPGSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-14(24)22-18-9-16-12-23(13-17(16)10-19(18)25)20(26)7-3-2-5-15-6-4-8-21-11-15/h4,6,8,11,16-19,25H,2-3,5,7,9-10,12-13H2,1H3,(H,22,24)/t16-,17+,18-,19-/m1/s1.
What are the key properties of N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(5-pyridin-3-ylpentanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(5-pyridin-3-ylpentanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide has a molecular weight of 359.47 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(5-pyridin-3-ylpentanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is sourced from PubChem (CID 172672577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).