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

C24H31N3O3 — CID 59383351

IUPAC5-[(6R,10bS)-9-(3-morpholin-4-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]-1H-pyridin-2-one
SMILESO=c1ccc([C@@H]2CN3CCC[C@H]3c3cc(OCCCN4CCOCC4)ccc32)c[nH]1
InChIInChI=1S/C24H31N3O3/c28-24-7-4-18(16-25-24)22-17-27-9-1-3-23(27)21-15-19(5-6-20(21)22)30-12-2-8-26-10-13-29-14-11-26/h4-7,15-16,22-23H,1-3,8-14,17H2,(H,25,28)/t22-,23-/m0/s1
InChIKeyNMZGECGKXWYORP-GOTSBHOMSA-N
MW409.53 g/mol
LogP2.76
Rot. Bonds6

About 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

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 (PubChem CID 59383351) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(6R,10bS)-9-(3-morpholin-4-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]-1H-pyridin-2-one
PubChem CID59383351
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name5-[(6R,10bS)-9-(3-morpholin-4-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]-1H-pyridin-2-one
SMILESO=c1ccc([C@@H]2CN3CCC[C@H]3c3cc(OCCCN4CCOCC4)ccc32)c[nH]1
InChIInChI=1S/C24H31N3O3/c28-24-7-4-18(16-25-24)22-17-27-9-1-3-23(27)21-15-19(5-6-20(21)22)30-12-2-8-26-10-13-29-14-11-26/h4-7,15-16,22-23H,1-3,8-14,17H2,(H,25,28)/t22-,23-/m0/s1
InChIKeyNMZGECGKXWYORP-GOTSBHOMSA-N
XLogP2.76
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[4-(trifluoromethylsulfanyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine
CID 67542875
3-[(6S,10bR)-9-(3-morpholin-4-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile
CID 67543252
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
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
(6S,10bS)-6-(4-nitrophenyl)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 59383405
(6R,10bS)-6-(4-nitrophenyl)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 59383365
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
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-[3-[[6-(1-methylbenzimidazol-2-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine
CID 57431066
6-[3,5-bis(trifluoromethyl)phenyl]-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 57431073
(6S,10bS)-6-(3-nitrophenyl)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 59383432

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1ccc([C@@H]2CN3CCC[C@H]3c3cc(OCCCN4CCOCC4)ccc32)c[nH]1.
What is the InChIKey of 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?
The InChIKey is NMZGECGKXWYORP-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H31N3O3/c28-24-7-4-18(16-25-24)22-17-27-9-1-3-23(27)21-15-19(5-6-20(21)22)30-12-2-8-26-10-13-29-14-11-26/h4-7,15-16,22-23H,1-3,8-14,17H2,(H,25,28)/t22-,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 409.53 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59383351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).