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

C19H23ClN2O — CID 135109579

IUPAC(3aR,4R,7aS)-2-(6-chloroquinolin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCC[C@@]1(O)CCC[C@@H]2CN(c3ccnc4ccc(Cl)cc34)C[C@@H]21
InChIInChI=1S/C19H23ClN2O/c1-2-19(23)8-3-4-13-11-22(12-16(13)19)18-7-9-21-17-6-5-14(20)10-15(17)18/h5-7,9-10,13,16,23H,2-4,8,11-12H2,1H3/t13-,16+,19-/m1/s1
InChIKeyPJSVGGHDKLNSFU-ACWOFJMJSA-N
MW330.86 g/mol
LogP4.27
Rot. Bonds2

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

(3aR,4R,7aS)-2-(6-chloroquinolin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (PubChem CID 135109579) has the molecular formula C19H23ClN2O and a molecular weight of 330.86 g/mol. Its IUPAC name is (3aR,4R,7aS)-2-(6-chloroquinolin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.

Molecular Properties

Compound Name(3aR,4R,7aS)-2-(6-chloroquinolin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
PubChem CID135109579
Molecular FormulaC19H23ClN2O
Molecular Weight330.86 g/mol
Exact Mass330.15
IUPAC Name(3aR,4R,7aS)-2-(6-chloroquinolin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCC[C@@]1(O)CCC[C@@H]2CN(c3ccnc4ccc(Cl)cc34)C[C@@H]21
InChIInChI=1S/C19H23ClN2O/c1-2-19(23)8-3-4-13-11-22(12-16(13)19)18-7-9-21-17-6-5-14(20)10-15(17)18/h5-7,9-10,13,16,23H,2-4,8,11-12H2,1H3/t13-,16+,19-/m1/s1
InChIKeyPJSVGGHDKLNSFU-ACWOFJMJSA-N
XLogP4.27
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aS)-2-(6-chloroquinolin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The IUPAC name of (3aR,4R,7aS)-2-(6-chloroquinolin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (CID 135109579) is (3aR,4R,7aS)-2-(6-chloroquinolin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.
What is the SMILES notation for (3aR,4R,7aS)-2-(6-chloroquinolin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The canonical SMILES for (3aR,4R,7aS)-2-(6-chloroquinolin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is CC[C@@]1(O)CCC[C@@H]2CN(c3ccnc4ccc(Cl)cc34)C[C@@H]21.
What is the InChIKey of (3aR,4R,7aS)-2-(6-chloroquinolin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The InChIKey is PJSVGGHDKLNSFU-ACWOFJMJSA-N. The full InChI is InChI=1S/C19H23ClN2O/c1-2-19(23)8-3-4-13-11-22(12-16(13)19)18-7-9-21-17-6-5-14(20)10-15(17)18/h5-7,9-10,13,16,23H,2-4,8,11-12H2,1H3/t13-,16+,19-/m1/s1.
What are the key properties of (3aR,4R,7aS)-2-(6-chloroquinolin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
(3aR,4R,7aS)-2-(6-chloroquinolin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol has a molecular weight of 330.86 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aS)-2-(6-chloroquinolin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is sourced from PubChem (CID 135109579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).