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

C20H30N4O4 — CID 172671396

IUPAC2-[(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
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(CC(=O)Nc3cc(C)on3)C[C@@H]2C[C@H]1OCC1CC1
InChIInChI=1S/C20H30N4O4/c1-12-5-19(23-28-12)22-20(26)10-24-8-15-6-17(21-13(2)25)18(7-16(15)9-24)27-11-14-3-4-14/h5,14-18H,3-4,6-11H2,1-2H3,(H,21,25)(H,22,23,26)/t15-,16+,17-,18-/m1/s1
InChIKeySCPFLWIVTMFCSF-XMTFNYHQSA-N
MW390.48 g/mol
LogP1.56
Rot. Bonds7

About 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

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 (PubChem CID 172671396) has the molecular formula C20H30N4O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID172671396
Molecular FormulaC20H30N4O4
Molecular Weight390.48 g/mol
Exact Mass390.23
IUPAC Name2-[(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
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(CC(=O)Nc3cc(C)on3)C[C@@H]2C[C@H]1OCC1CC1
InChIInChI=1S/C20H30N4O4/c1-12-5-19(23-28-12)22-20(26)10-24-8-15-6-17(21-13(2)25)18(7-16(15)9-24)27-11-14-3-4-14/h5,14-18H,3-4,6-11H2,1-2H3,(H,21,25)(H,22,23,26)/t15-,16+,17-,18-/m1/s1
InChIKeySCPFLWIVTMFCSF-XMTFNYHQSA-N
XLogP1.56
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

2-[(3S)-3-acetamidopiperidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 94190647
2-(2,6-dimethylmorpholin-4-yl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 4882751
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-[3-(4-fluorophenoxy)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172658099
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
2-[(3S)-3-aminopyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide;hydrochloride
CID 119933945
2-[3-(methylaminomethyl)pyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide;hydrochloride
CID 119922199
N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]acetamide
CID 56806097
ethyl 1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylate
CID 16554656
N-(3-methyl-1,2-oxazol-5-yl)-2-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 16596717
4-[[[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 79529652
2-(4-benzylpiperidin-1-yl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 8904460

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N[C@@H]1C[C@@H]2CN(CC(=O)Nc3cc(C)on3)C[C@@H]2C[C@H]1OCC1CC1.
What is the InChIKey of 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?
The InChIKey is SCPFLWIVTMFCSF-XMTFNYHQSA-N. The full InChI is InChI=1S/C20H30N4O4/c1-12-5-19(23-28-12)22-20(26)10-24-8-15-6-17(21-13(2)25)18(7-16(15)9-24)27-11-14-3-4-14/h5,14-18H,3-4,6-11H2,1-2H3,(H,21,25)(H,22,23,26)/t15-,16+,17-,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 390.48 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172671396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).