[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanone

C18H25N3O3 — CID 155955008

IUPAC[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanone
SMILESCCn1cc([C@@H]2OCC[C@H]2C(=O)N2C[C@@H]3[C@H](C2)[C@H]2CC[C@@H]3O2)cn1
InChIInChI=1S/C18H25N3O3/c1-2-21-8-11(7-19-21)17-12(5-6-23-17)18(22)20-9-13-14(10-20)16-4-3-15(13)24-16/h7-8,12-17H,2-6,9-10H2,1H3/t12-,13-,14+,15+,16-,17+/m1/s1
InChIKeyCXCJLYDTHNHTFJ-BPXZUEPWSA-N
MW331.42 g/mol
LogP1.62
Rot. Bonds3

About [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanone

[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanone (PubChem CID 155955008) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanone.

Molecular Properties

Compound Name[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanone
PubChem CID155955008
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanone
SMILESCCn1cc([C@@H]2OCC[C@H]2C(=O)N2C[C@@H]3[C@H](C2)[C@H]2CC[C@@H]3O2)cn1
InChIInChI=1S/C18H25N3O3/c1-2-21-8-11(7-19-21)17-12(5-6-23-17)18(22)20-9-13-14(10-20)16-4-3-15(13)24-16/h7-8,12-17H,2-6,9-10H2,1H3/t12-,13-,14+,15+,16-,17+/m1/s1
InChIKeyCXCJLYDTHNHTFJ-BPXZUEPWSA-N
XLogP1.62
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

(2S,3R)-2-(1-ethylpyrazol-4-yl)oxolane-3-carboxylic acid
CID 124681119
[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methanone
CID 128736435
2-(1-ethylpyrazol-4-yl)oxolan-3-amine
CID 103848592
(2S,3S)-2-(1-ethylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)oxolane-3-carboxamide
CID 129005643
[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 96835165
(2S,3S)-N-(2-ethoxyethyl)-2-(1-ethylpyrazol-4-yl)-N-methyloxolane-3-carboxamide
CID 129005878
(2S,3S)-2-(1-ethylpyrazol-4-yl)-N-(4-hydroxy-1-methoxybutan-2-yl)oxolane-3-carboxamide
CID 128995570
(2S,3S)-N-[2-[cyclopropyl(ethyl)amino]ethyl]-2-(1-ethylpyrazol-4-yl)oxolane-3-carboxamide
CID 128997299
(2S,3S)-2-(1-ethylpyrazol-4-yl)-N-(3-methyl-1,2-thiazol-5-yl)oxolane-3-carboxamide
CID 128996390
(2S,5R)-N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-5-methyloxolane-2-carboxamide
CID 129341858
1,3-dihydroisoindol-2-yl-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanone
CID 128994244
(2R)-2-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methylamino]-1-morpholin-4-ylpropan-1-one
CID 98787315

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanone?
The IUPAC name of [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanone (CID 155955008) is [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanone.
What is the SMILES notation for [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanone?
The canonical SMILES for [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanone is CCn1cc([C@@H]2OCC[C@H]2C(=O)N2C[C@@H]3[C@H](C2)[C@H]2CC[C@@H]3O2)cn1.
What is the InChIKey of [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanone?
The InChIKey is CXCJLYDTHNHTFJ-BPXZUEPWSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-2-21-8-11(7-19-21)17-12(5-6-23-17)18(22)20-9-13-14(10-20)16-4-3-15(13)24-16/h7-8,12-17H,2-6,9-10H2,1H3/t12-,13-,14+,15+,16-,17+/m1/s1.
What are the key properties of [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanone?
[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanone has a molecular weight of 331.42 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanone is sourced from PubChem (CID 155955008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).