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

C22H29N5O3 — CID 172669075

IUPACN-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(Cc3nc(-c4ccncc4)no3)C[C@@H]2C[C@H]1OCC1CC1
InChIInChI=1S/C22H29N5O3/c1-14(28)24-19-8-17-10-27(11-18(17)9-20(19)29-13-15-2-3-15)12-21-25-22(26-30-21)16-4-6-23-7-5-16/h4-7,15,17-20H,2-3,8-13H2,1H3,(H,24,28)/t17-,18+,19-,20-/m1/s1
InChIKeyBHMAAEROBLVMIP-IYWMVGAKSA-N
MW411.51 g/mol
LogP2.27
Rot. Bonds7

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

N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (PubChem CID 172669075) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
PubChem CID172669075
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC NameN-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(Cc3nc(-c4ccncc4)no3)C[C@@H]2C[C@H]1OCC1CC1
InChIInChI=1S/C22H29N5O3/c1-14(28)24-19-8-17-10-27(11-18(17)9-20(19)29-13-15-2-3-15)12-21-25-22(26-30-21)16-4-6-23-7-5-16/h4-7,15,17-20H,2-3,8-13H2,1H3,(H,24,28)/t17-,18+,19-,20-/m1/s1
InChIKeyBHMAAEROBLVMIP-IYWMVGAKSA-N
XLogP2.27
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[(3aS,5R,6R,7aR)-6-methoxy-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172672165
methyl 5-[[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]furan-2-carboxylate
CID 172661696
N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide;formic acid
CID 172910142
2-[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 172671396
N-[(3aS,5R,6R,7aR)-2-[(4-chloro-3-fluorophenyl)methyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172674438
N-[(3aS,5R,6R,7aR)-2-(2-aminopyrimidin-4-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172670563
1-cyclopropyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 43655500
methyl 4-[5-[(3-acetamidopyrrolidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 56905703
N-[(3aS,5R,6R,7aR)-2-[2-(2-chloro-5-methylphenoxy)ethyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172664130
N-[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]acetamide
CID 87014515
1-(1-methylpiperidin-4-yl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 69077002
N-[(3S)-1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]acetamide
CID 94176772

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The IUPAC name of N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (CID 172669075) is N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.
What is the SMILES notation for N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The canonical SMILES for N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is CC(=O)N[C@@H]1C[C@@H]2CN(Cc3nc(-c4ccncc4)no3)C[C@@H]2C[C@H]1OCC1CC1.
What is the InChIKey of N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The InChIKey is BHMAAEROBLVMIP-IYWMVGAKSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-14(28)24-19-8-17-10-27(11-18(17)9-20(19)29-13-15-2-3-15)12-21-25-22(26-30-21)16-4-6-23-7-5-16/h4-7,15,17-20H,2-3,8-13H2,1H3,(H,24,28)/t17-,18+,19-,20-/m1/s1.
What are the key properties of N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide has a molecular weight of 411.51 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is sourced from PubChem (CID 172669075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).