[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-cyclopropylpyrrol-2-yl)methanone

C18H26N2O2 — CID 162635920

IUPAC[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-cyclopropylpyrrol-2-yl)methanone
SMILESCC[C@]1(O)CCC[C@H]2CN(C(=O)c3cccn3C3CC3)C[C@H]21
InChIInChI=1S/C18H26N2O2/c1-2-18(22)9-3-5-13-11-19(12-15(13)18)17(21)16-6-4-10-20(16)14-7-8-14/h4,6,10,13-15,22H,2-3,5,7-9,11-12H2,1H3/t13-,15+,18-/m0/s1
InChIKeyHFMFIJIBZGIMSP-JOQOYGCGSA-N
MW302.42 g/mol
LogP2.84
Rot. Bonds3

About [(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-cyclopropylpyrrol-2-yl)methanone

[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-cyclopropylpyrrol-2-yl)methanone (PubChem CID 162635920) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is [(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-cyclopropylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-cyclopropylpyrrol-2-yl)methanone
PubChem CID162635920
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-cyclopropylpyrrol-2-yl)methanone
SMILESCC[C@]1(O)CCC[C@H]2CN(C(=O)c3cccn3C3CC3)C[C@H]21
InChIInChI=1S/C18H26N2O2/c1-2-18(22)9-3-5-13-11-19(12-15(13)18)17(21)16-6-4-10-20(16)14-7-8-14/h4,6,10,13-15,22H,2-3,5,7-9,11-12H2,1H3/t13-,15+,18-/m0/s1
InChIKeyHFMFIJIBZGIMSP-JOQOYGCGSA-N
XLogP2.84
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-cyclopropylpyrrol-2-yl)methanone with MolForge

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Related Compounds

1-(1-cyclopropylpyrrole-2-carbonyl)-4-ethylpiperidine-4-carboxylic acid
CID 63125271
[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(5-methylpyrazin-2-yl)methanone
CID 135088598
1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-phenylprop-2-en-1-one
CID 171145733
(3aS,7R,7aR)-7-ethyl-N-(2-ethylphenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide
CID 135114615
(1-cyclopentylpyrrol-2-yl)-[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 110009433
[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone
CID 162632603
[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone
CID 162628511
[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-morpholin-4-ylpyrimidin-5-yl)methanone
CID 162633173
1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methylphenoxy)ethanone
CID 135090763
[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-chloro-5-methoxyphenyl)methanone
CID 135111944
(3-aminoazetidin-1-yl)-(1-cyclobutylpyrrol-2-yl)methanone
CID 114610392
[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 162627762

Frequently Asked Questions

What is the IUPAC name of [(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-cyclopropylpyrrol-2-yl)methanone?
The IUPAC name of [(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-cyclopropylpyrrol-2-yl)methanone (CID 162635920) is [(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-cyclopropylpyrrol-2-yl)methanone.
What is the SMILES notation for [(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-cyclopropylpyrrol-2-yl)methanone?
The canonical SMILES for [(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-cyclopropylpyrrol-2-yl)methanone is CC[C@]1(O)CCC[C@H]2CN(C(=O)c3cccn3C3CC3)C[C@H]21.
What is the InChIKey of [(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-cyclopropylpyrrol-2-yl)methanone?
The InChIKey is HFMFIJIBZGIMSP-JOQOYGCGSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-2-18(22)9-3-5-13-11-19(12-15(13)18)17(21)16-6-4-10-20(16)14-7-8-14/h4,6,10,13-15,22H,2-3,5,7-9,11-12H2,1H3/t13-,15+,18-/m0/s1.
What are the key properties of [(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-cyclopropylpyrrol-2-yl)methanone?
[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-cyclopropylpyrrol-2-yl)methanone has a molecular weight of 302.42 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-cyclopropylpyrrol-2-yl)methanone is sourced from PubChem (CID 162635920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).