1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(4-fluorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinoline

C31H33FN3O+ — CID 156880054

IUPAC1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(4-fluorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinoline
SMILESCC(C)c1nc([N+]23CCN(CC2)CC3)c2cc(OCc3ccccc3)ccc2c1-c1ccc(F)cc1
InChIInChI=1S/C31H33FN3O/c1-22(2)30-29(24-8-10-25(32)11-9-24)27-13-12-26(36-21-23-6-4-3-5-7-23)20-28(27)31(33-30)35-17-14-34(15-18-35)16-19-35/h3-13,20,22H,14-19,21H2,1-2H3/q+1
InChIKeyPBQIZFFTCBLNIW-UHFFFAOYSA-N
MW482.62 g/mol
LogP6.38
Rot. Bonds6

About 1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(4-fluorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinoline

1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(4-fluorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinoline (PubChem CID 156880054) has the molecular formula C31H33FN3O+ and a molecular weight of 482.62 g/mol. Its IUPAC name is 1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(4-fluorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinoline.

Molecular Properties

Compound Name1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(4-fluorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinoline
PubChem CID156880054
Molecular FormulaC31H33FN3O+
Molecular Weight482.62 g/mol
Exact Mass482.26
IUPAC Name1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(4-fluorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinoline
SMILESCC(C)c1nc([N+]23CCN(CC2)CC3)c2cc(OCc3ccccc3)ccc2c1-c1ccc(F)cc1
InChIInChI=1S/C31H33FN3O/c1-22(2)30-29(24-8-10-25(32)11-9-24)27-13-12-26(36-21-23-6-4-3-5-7-23)20-28(27)31(33-30)35-17-14-34(15-18-35)16-19-35/h3-13,20,22H,14-19,21H2,1-2H3/q+1
InChIKeyPBQIZFFTCBLNIW-UHFFFAOYSA-N
XLogP6.38
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(4-chlorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinoline
CID 166773196
benzyl 2-[4-(4-fluorophenyl)-3-(1-methoxy-2-methylpropan-2-yl)-7-phenylmethoxyisoquinolin-1-yl]oxypropanoate
CID 156880021
1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(3,4-difluorophenyl)-3-(oxan-4-yl)-8-phenylmethoxyisoquinoline
CID 168754389
[3,5-difluoro-4-(4-phenylmethoxyphenyl)phenyl]methanol;ethanol
CID 70007811
1-fluoro-4-[(3-phenylmethoxyphenoxy)methyl]benzene
CID 57107453
(3R)-1-[4-(4-fluorophenyl)-3-(oxan-4-yl)-7-phenylmethoxyquinolin-2-yl]-2-methylpyrrolidine-3-carboxylic acid
CID 166773221
1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-4-aza-1-azoniabicyclo[2.2.2]octane tetrafluoroborate
CID 16678404
2-(4-fluorophenyl)-6-phenylmethoxy-1H-indole
CID 44553261
ethane;4-(4-fluorophenyl)-2-hydroxy-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-2-ium
CID 156880293
4-(chloromethyl)-3-(4-fluorophenyl)-1,2-bis(phenylmethoxy)-5-propan-2-ylbenzene
CID 23352397
4-methoxy-1-methyl-7-phenylmethoxy-3-propan-2-yloxyquinolin-2-one
CID 139717468
3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-1H-pyrazole-5-carboxylic acid
CID 156877545

Frequently Asked Questions

What is the IUPAC name of 1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(4-fluorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinoline?
The IUPAC name of 1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(4-fluorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinoline (CID 156880054) is 1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(4-fluorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinoline.
What is the SMILES notation for 1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(4-fluorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinoline?
The canonical SMILES for 1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(4-fluorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinoline is CC(C)c1nc([N+]23CCN(CC2)CC3)c2cc(OCc3ccccc3)ccc2c1-c1ccc(F)cc1.
What is the InChIKey of 1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(4-fluorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinoline?
The InChIKey is PBQIZFFTCBLNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN3O/c1-22(2)30-29(24-8-10-25(32)11-9-24)27-13-12-26(36-21-23-6-4-3-5-7-23)20-28(27)31(33-30)35-17-14-34(15-18-35)16-19-35/h3-13,20,22H,14-19,21H2,1-2H3/q+1.
What are the key properties of 1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(4-fluorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinoline?
1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(4-fluorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinoline has a molecular weight of 482.62 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(4-fluorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinoline is sourced from PubChem (CID 156880054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).