4-[3-[[(6S,10bS)-6-(1,3-thiazol-5-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine

C22H29N3O2S — CID 67543228

IUPAC4-[3-[[(6S,10bS)-6-(1,3-thiazol-5-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine
SMILESc1ncc([C@@H]2CN3CCC[C@H]3c3cc(OCCCN4CCOCC4)ccc32)s1
InChIInChI=1S/C22H29N3O2S/c1-3-21-19-13-17(27-10-2-6-24-8-11-26-12-9-24)4-5-18(19)20(15-25(21)7-1)22-14-23-16-28-22/h4-5,13-14,16,20-21H,1-3,6-12,15H2/t20-,21+/m1/s1
InChIKeyVYEDDDWXKRDQRX-RTWAWAEBSA-N
MW399.56 g/mol
LogP3.53
Rot. Bonds6

About 4-[3-[[(6S,10bS)-6-(1,3-thiazol-5-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine

4-[3-[[(6S,10bS)-6-(1,3-thiazol-5-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine (PubChem CID 67543228) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is 4-[3-[[(6S,10bS)-6-(1,3-thiazol-5-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine.

Molecular Properties

Compound Name4-[3-[[(6S,10bS)-6-(1,3-thiazol-5-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine
PubChem CID67543228
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name4-[3-[[(6S,10bS)-6-(1,3-thiazol-5-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine
SMILESc1ncc([C@@H]2CN3CCC[C@H]3c3cc(OCCCN4CCOCC4)ccc32)s1
InChIInChI=1S/C22H29N3O2S/c1-3-21-19-13-17(27-10-2-6-24-8-11-26-12-9-24)4-5-18(19)20(15-25(21)7-1)22-14-23-16-28-22/h4-5,13-14,16,20-21H,1-3,6-12,15H2/t20-,21+/m1/s1
InChIKeyVYEDDDWXKRDQRX-RTWAWAEBSA-N
XLogP3.53
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-[[(6S,10bS)-6-(1,3-thiazol-5-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine with MolForge

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Related Compounds

4-[3-[[(6S,10bS)-6-imidazo[1,2-a]pyridin-3-yl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine
CID 67543445
3-[(6S,10bR)-9-(3-morpholin-4-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile
CID 67543252
5-[(6R,10bS)-9-(3-morpholin-4-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]-1H-pyridin-2-one
CID 59383351
4-[3-[[6-[4-(trifluoromethylsulfanyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine
CID 67542875
4-[3-[[6-(3H-benzimidazol-5-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine
CID 57431061
4-[3-[[6-(1-methylbenzimidazol-2-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine
CID 57431066
(6R,10bS)-9-(3-piperidin-1-ylpropoxy)-6-pyridin-3-yl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 67542598
2-[(6S,10bS)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]phenol
CID 59383330
6-[3,5-bis(trifluoromethyl)phenyl]-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 57431073
(6R,10bS)-9-(3-piperidin-1-ylpropoxy)-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 59383343
4-[(6R,10bS)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile
CID 59383416
4-[(6R,10bS)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]-N,N-dimethylaniline
CID 59383377

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(6S,10bS)-6-(1,3-thiazol-5-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine?
The IUPAC name of 4-[3-[[(6S,10bS)-6-(1,3-thiazol-5-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine (CID 67543228) is 4-[3-[[(6S,10bS)-6-(1,3-thiazol-5-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine.
What is the SMILES notation for 4-[3-[[(6S,10bS)-6-(1,3-thiazol-5-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine?
The canonical SMILES for 4-[3-[[(6S,10bS)-6-(1,3-thiazol-5-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine is c1ncc([C@@H]2CN3CCC[C@H]3c3cc(OCCCN4CCOCC4)ccc32)s1.
What is the InChIKey of 4-[3-[[(6S,10bS)-6-(1,3-thiazol-5-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine?
The InChIKey is VYEDDDWXKRDQRX-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-3-21-19-13-17(27-10-2-6-24-8-11-26-12-9-24)4-5-18(19)20(15-25(21)7-1)22-14-23-16-28-22/h4-5,13-14,16,20-21H,1-3,6-12,15H2/t20-,21+/m1/s1.
What are the key properties of 4-[3-[[(6S,10bS)-6-(1,3-thiazol-5-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine?
4-[3-[[(6S,10bS)-6-(1,3-thiazol-5-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine has a molecular weight of 399.56 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(6S,10bS)-6-(1,3-thiazol-5-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine is sourced from PubChem (CID 67543228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).