(3aR,5R,6R,7aS)-2-(6-chloroquinolin-4-yl)-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C21H26ClN3O2 — CID 172665115

IUPAC(3aR,5R,6R,7aS)-2-(6-chloroquinolin-4-yl)-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@@H]1C[C@H]2CN(c3ccnc4ccc(Cl)cc34)C[C@H]2C[C@H]1N1CCOCC1
InChIInChI=1S/C21H26ClN3O2/c22-16-1-2-18-17(11-16)19(3-4-23-18)25-12-14-9-20(21(26)10-15(14)13-25)24-5-7-27-8-6-24/h1-4,11,14-15,20-21,26H,5-10,12-13H2/t14-,15+,20-,21-/m1/s1
InChIKeyGAPMVCOZTLGKJA-IALDWUNLSA-N
MW387.91 g/mol
LogP2.80
Rot. Bonds2

About (3aR,5R,6R,7aS)-2-(6-chloroquinolin-4-yl)-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-2-(6-chloroquinolin-4-yl)-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172665115) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-2-(6-chloroquinolin-4-yl)-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-2-(6-chloroquinolin-4-yl)-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172665115
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC Name(3aR,5R,6R,7aS)-2-(6-chloroquinolin-4-yl)-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@@H]1C[C@H]2CN(c3ccnc4ccc(Cl)cc34)C[C@H]2C[C@H]1N1CCOCC1
InChIInChI=1S/C21H26ClN3O2/c22-16-1-2-18-17(11-16)19(3-4-23-18)25-12-14-9-20(21(26)10-15(14)13-25)24-5-7-27-8-6-24/h1-4,11,14-15,20-21,26H,5-10,12-13H2/t14-,15+,20-,21-/m1/s1
InChIKeyGAPMVCOZTLGKJA-IALDWUNLSA-N
XLogP2.80
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,6R,7aS)-2-(6-chloroquinolin-4-yl)-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Related Compounds

(3aR,5R,6R,7aS)-2-(6-chloro-8-methylquinolin-4-yl)-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172665187
(3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-quinolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172673916
4-(azepan-1-yl)-6-chloroquinoline
CID 110434360
(3S,4R)-1-(6-chloroquinolin-4-yl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 155909727
1-(7-chloroquinolin-4-yl)pyrrolidine-3,4-diol
CID 106673359
4-(1-quinolin-4-ylazetidin-3-yl)morpholine
CID 175649050
1-(6-chloroquinolin-4-yl)piperidine-4-carboxylic acid
CID 71563708
(3S,4S)-1-(6-chloroquinolin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064023
3-[(3S,4R)-1-(6-chloroquinolin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
CID 133110734
(3aR,4R,7aS)-2-(6-chloroquinolin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135109579
1-(7-chloroquinolin-4-yl)azetidin-3-amine
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4-(4-benzylpiperazin-1-yl)-6-chloroquinoline
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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-2-(6-chloroquinolin-4-yl)-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-2-(6-chloroquinolin-4-yl)-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172665115) is (3aR,5R,6R,7aS)-2-(6-chloroquinolin-4-yl)-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-2-(6-chloroquinolin-4-yl)-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-2-(6-chloroquinolin-4-yl)-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is O[C@@H]1C[C@H]2CN(c3ccnc4ccc(Cl)cc34)C[C@H]2C[C@H]1N1CCOCC1.
What is the InChIKey of (3aR,5R,6R,7aS)-2-(6-chloroquinolin-4-yl)-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is GAPMVCOZTLGKJA-IALDWUNLSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c22-16-1-2-18-17(11-16)19(3-4-23-18)25-12-14-9-20(21(26)10-15(14)13-25)24-5-7-27-8-6-24/h1-4,11,14-15,20-21,26H,5-10,12-13H2/t14-,15+,20-,21-/m1/s1.
What are the key properties of (3aR,5R,6R,7aS)-2-(6-chloroquinolin-4-yl)-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-2-(6-chloroquinolin-4-yl)-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 387.91 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-2-(6-chloroquinolin-4-yl)-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172665115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).