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

C22H30N4O — CID 172673916

IUPAC(3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-quinolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCN1CCN([C@@H]2C[C@@H]3CN(c4ccnc5ccccc45)C[C@@H]3C[C@H]2O)CC1
InChIInChI=1S/C22H30N4O/c1-24-8-10-25(11-9-24)21-12-16-14-26(15-17(16)13-22(21)27)20-6-7-23-19-5-3-2-4-18(19)20/h2-7,16-17,21-22,27H,8-15H2,1H3/t16-,17+,21-,22-/m1/s1
InChIKeyGXSDGABXSJZPLG-WOSNLTMFSA-N
MW366.51 g/mol
LogP2.06
Rot. Bonds2

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

(3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-quinolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172673916) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-quinolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-quinolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172673916
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name(3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-quinolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCN1CCN([C@@H]2C[C@@H]3CN(c4ccnc5ccccc45)C[C@@H]3C[C@H]2O)CC1
InChIInChI=1S/C22H30N4O/c1-24-8-10-25(11-9-24)21-12-16-14-26(15-17(16)13-22(21)27)20-6-7-23-19-5-3-2-4-18(19)20/h2-7,16-17,21-22,27H,8-15H2,1H3/t16-,17+,21-,22-/m1/s1
InChIKeyGXSDGABXSJZPLG-WOSNLTMFSA-N
XLogP2.06
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-quinolin-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)-2-(6-chloroquinolin-4-yl)-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172665115
(3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172664274
(3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172660202
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(benzimidazol-1-yl)ethanone
CID 172658488
4-(1-quinolin-4-ylazetidin-3-yl)morpholine
CID 175649050
N-[(3aR,5S,6S,7aS)-6-hydroxy-2-quinolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 172667143
(3R,4R)-4-(4-methylpiperazin-1-yl)-1-(quinolin-5-ylmethyl)piperidin-3-ol
CID 45252313
4-[3-(trifluoromethyl)azetidin-1-yl]quinoline
CID 163356425
1-(1-quinolin-4-ylpiperidin-4-yl)ethanone
CID 63845490
4-[4-(oxan-4-yl)piperazin-1-yl]quinoline
CID 172900616
1-quinolin-4-ylpiperidin-4-one
CID 22000285

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-quinolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (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) is (3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-quinolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-quinolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-quinolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is CN1CCN([C@@H]2C[C@@H]3CN(c4ccnc5ccccc45)C[C@@H]3C[C@H]2O)CC1.
What is the InChIKey of (3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-quinolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is GXSDGABXSJZPLG-WOSNLTMFSA-N. The full InChI is InChI=1S/C22H30N4O/c1-24-8-10-25(11-9-24)21-12-16-14-26(15-17(16)13-22(21)27)20-6-7-23-19-5-3-2-4-18(19)20/h2-7,16-17,21-22,27H,8-15H2,1H3/t16-,17+,21-,22-/m1/s1.
What are the key properties of (3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-quinolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-quinolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 366.51 g/mol, XLogP of 2.06, 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)-6-(4-methylpiperazin-1-yl)-2-quinolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172673916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).