(3aR,4R,7S,7aS)-N-(2-pyridin-4-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide

C16H21N3O2 — CID 155955584

IUPAC(3aR,4R,7S,7aS)-N-(2-pyridin-4-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
SMILESO=C(NCCc1ccncc1)N1C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C16H21N3O2/c20-16(18-8-5-11-3-6-17-7-4-11)19-9-12-13(10-19)15-2-1-14(12)21-15/h3-4,6-7,12-15H,1-2,5,8-10H2,(H,18,20)/t12-,13+,14+,15-
InChIKeyAZVWLNJTCUMXRU-PYHGIMPFSA-N
MW287.36 g/mol
LogP1.44
Rot. Bonds3

About (3aR,4R,7S,7aS)-N-(2-pyridin-4-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide

(3aR,4R,7S,7aS)-N-(2-pyridin-4-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide (PubChem CID 155955584) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is (3aR,4R,7S,7aS)-N-(2-pyridin-4-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide.

Molecular Properties

Compound Name(3aR,4R,7S,7aS)-N-(2-pyridin-4-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
PubChem CID155955584
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name(3aR,4R,7S,7aS)-N-(2-pyridin-4-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
SMILESO=C(NCCc1ccncc1)N1C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C16H21N3O2/c20-16(18-8-5-11-3-6-17-7-4-11)19-9-12-13(10-19)15-2-1-14(12)21-15/h3-4,6-7,12-15H,1-2,5,8-10H2,(H,18,20)/t12-,13+,14+,15-
InChIKeyAZVWLNJTCUMXRU-PYHGIMPFSA-N
XLogP1.44
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,4R,7S,7aS)-N-(2-pyridin-4-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide with MolForge

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Related Compounds

3-methyl-N-(2-pyridin-4-ylethyl)piperidine-1-carboxamide
CID 113258779
2-[1-(2-pyridin-4-ylethylcarbamoyl)azetidin-3-yl]propanoic acid
CID 116682944
N-(2-pyridin-4-ylethyl)piperidine-1-carboxamide
CID 113258758
(3aR,4R,7R,7aR)-N-[2-(2-ethoxyphenyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
CID 98775483
(3aR,4R,7R,7aS)-N-[3-(3-methoxyphenyl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
CID 99107062
5-hydroxy-N-(2-pyridin-4-ylethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 119066269
(3S)-3-[(2S)-oxolan-2-yl]-N-(2-pyridin-4-ylethyl)-2-azaspiro[3.3]heptane-2-carboxamide
CID 125143346
4-[(3,5-difluorophenyl)methyl]-N-(2-pyridin-4-ylethyl)piperazine-1-carboxamide
CID 119061910
N-[2-(3,5-dichlorophenyl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144293
2-pyridin-4-ylethylcarbamothioic S-acid
CID 115170339
(2R,6R)-N-[2-[4-(dimethylamino)phenyl]ethyl]-2,6-dimethylmorpholine-4-carboxamide
CID 95280981
4-methyl-1-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63721294

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7S,7aS)-N-(2-pyridin-4-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide?
The IUPAC name of (3aR,4R,7S,7aS)-N-(2-pyridin-4-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide (CID 155955584) is (3aR,4R,7S,7aS)-N-(2-pyridin-4-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide.
What is the SMILES notation for (3aR,4R,7S,7aS)-N-(2-pyridin-4-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide?
The canonical SMILES for (3aR,4R,7S,7aS)-N-(2-pyridin-4-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide is O=C(NCCc1ccncc1)N1C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (3aR,4R,7S,7aS)-N-(2-pyridin-4-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide?
The InChIKey is AZVWLNJTCUMXRU-PYHGIMPFSA-N. The full InChI is InChI=1S/C16H21N3O2/c20-16(18-8-5-11-3-6-17-7-4-11)19-9-12-13(10-19)15-2-1-14(12)21-15/h3-4,6-7,12-15H,1-2,5,8-10H2,(H,18,20)/t12-,13+,14+,15-.
What are the key properties of (3aR,4R,7S,7aS)-N-(2-pyridin-4-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide?
(3aR,4R,7S,7aS)-N-(2-pyridin-4-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide has a molecular weight of 287.36 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7S,7aS)-N-(2-pyridin-4-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide is sourced from PubChem (CID 155955584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).