(3aR,4R,7aS)-4-ethyl-2-quinolin-2-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

C19H24N2O — CID 135095656

IUPAC(3aR,4R,7aS)-4-ethyl-2-quinolin-2-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCC[C@@]1(O)CCC[C@@H]2CN(c3ccc4ccccc4n3)C[C@@H]21
InChIInChI=1S/C19H24N2O/c1-2-19(22)11-5-7-15-12-21(13-16(15)19)18-10-9-14-6-3-4-8-17(14)20-18/h3-4,6,8-10,15-16,22H,2,5,7,11-13H2,1H3/t15-,16+,19-/m1/s1
InChIKeyWHYRWBXXJMRMRA-JTDSTZFVSA-N
MW296.41 g/mol
LogP3.61
Rot. Bonds2

About (3aR,4R,7aS)-4-ethyl-2-quinolin-2-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

(3aR,4R,7aS)-4-ethyl-2-quinolin-2-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (PubChem CID 135095656) has the molecular formula C19H24N2O and a molecular weight of 296.41 g/mol. Its IUPAC name is (3aR,4R,7aS)-4-ethyl-2-quinolin-2-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.

Molecular Properties

Compound Name(3aR,4R,7aS)-4-ethyl-2-quinolin-2-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
PubChem CID135095656
Molecular FormulaC19H24N2O
Molecular Weight296.41 g/mol
Exact Mass296.19
IUPAC Name(3aR,4R,7aS)-4-ethyl-2-quinolin-2-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCC[C@@]1(O)CCC[C@@H]2CN(c3ccc4ccccc4n3)C[C@@H]21
InChIInChI=1S/C19H24N2O/c1-2-19(22)11-5-7-15-12-21(13-16(15)19)18-10-9-14-6-3-4-8-17(14)20-18/h3-4,6,8-10,15-16,22H,2,5,7,11-13H2,1H3/t15-,16+,19-/m1/s1
InChIKeyWHYRWBXXJMRMRA-JTDSTZFVSA-N
XLogP3.61
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aS)-4-ethyl-2-quinolin-2-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The IUPAC name of (3aR,4R,7aS)-4-ethyl-2-quinolin-2-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (CID 135095656) is (3aR,4R,7aS)-4-ethyl-2-quinolin-2-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.
What is the SMILES notation for (3aR,4R,7aS)-4-ethyl-2-quinolin-2-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The canonical SMILES for (3aR,4R,7aS)-4-ethyl-2-quinolin-2-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is CC[C@@]1(O)CCC[C@@H]2CN(c3ccc4ccccc4n3)C[C@@H]21.
What is the InChIKey of (3aR,4R,7aS)-4-ethyl-2-quinolin-2-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The InChIKey is WHYRWBXXJMRMRA-JTDSTZFVSA-N. The full InChI is InChI=1S/C19H24N2O/c1-2-19(22)11-5-7-15-12-21(13-16(15)19)18-10-9-14-6-3-4-8-17(14)20-18/h3-4,6,8-10,15-16,22H,2,5,7,11-13H2,1H3/t15-,16+,19-/m1/s1.
What are the key properties of (3aR,4R,7aS)-4-ethyl-2-quinolin-2-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
(3aR,4R,7aS)-4-ethyl-2-quinolin-2-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol has a molecular weight of 296.41 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aS)-4-ethyl-2-quinolin-2-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is sourced from PubChem (CID 135095656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).