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

C27H34N4O2 — CID 57431066

IUPAC4-[3-[[6-(1-methylbenzimidazol-2-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine
SMILESCn1c(C2CN3CCCC3c3cc(OCCCN4CCOCC4)ccc32)nc2ccccc21
InChIInChI=1S/C27H34N4O2/c1-29-26-7-3-2-6-24(26)28-27(29)23-19-31-12-4-8-25(31)22-18-20(9-10-21(22)23)33-15-5-11-30-13-16-32-17-14-30/h2-3,6-7,9-10,18,23,25H,4-5,8,11-17,19H2,1H3
InChIKeyNIWTTWFIFORXPW-UHFFFAOYSA-N
MW446.60 g/mol
LogP3.96
Rot. Bonds6

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

4-[3-[[6-(1-methylbenzimidazol-2-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine (PubChem CID 57431066) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 4-[3-[[6-(1-methylbenzimidazol-2-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine.

Molecular Properties

Compound Name4-[3-[[6-(1-methylbenzimidazol-2-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine
PubChem CID57431066
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name4-[3-[[6-(1-methylbenzimidazol-2-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine
SMILESCn1c(C2CN3CCCC3c3cc(OCCCN4CCOCC4)ccc32)nc2ccccc21
InChIInChI=1S/C27H34N4O2/c1-29-26-7-3-2-6-24(26)28-27(29)23-19-31-12-4-8-25(31)22-18-20(9-10-21(22)23)33-15-5-11-30-13-16-32-17-14-30/h2-3,6-7,9-10,18,23,25H,4-5,8,11-17,19H2,1H3
InChIKeyNIWTTWFIFORXPW-UHFFFAOYSA-N
XLogP3.96
TPSA42.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
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-[3-[[6-(3H-benzimidazol-5-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine
CID 57431061
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
2-[(6S,10bS)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]phenol
CID 59383330
(6R,10bS)-9-(3-piperidin-1-ylpropoxy)-6-pyridin-3-yl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 67542598
6-[3,5-bis(trifluoromethyl)phenyl]-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 57431073
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
(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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[6-(1-methylbenzimidazol-2-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine?
The IUPAC name of 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) is 4-[3-[[6-(1-methylbenzimidazol-2-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-[[6-(1-methylbenzimidazol-2-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine?
The canonical SMILES for 4-[3-[[6-(1-methylbenzimidazol-2-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine is Cn1c(C2CN3CCCC3c3cc(OCCCN4CCOCC4)ccc32)nc2ccccc21.
What is the InChIKey of 4-[3-[[6-(1-methylbenzimidazol-2-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine?
The InChIKey is NIWTTWFIFORXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-29-26-7-3-2-6-24(26)28-27(29)23-19-31-12-4-8-25(31)22-18-20(9-10-21(22)23)33-15-5-11-30-13-16-32-17-14-30/h2-3,6-7,9-10,18,23,25H,4-5,8,11-17,19H2,1H3.
What are the key properties of 4-[3-[[6-(1-methylbenzimidazol-2-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine?
4-[3-[[6-(1-methylbenzimidazol-2-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine has a molecular weight of 446.60 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[6-(1-methylbenzimidazol-2-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine is sourced from PubChem (CID 57431066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).