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

C31H33ClN3O+ — CID 166773196

IUPAC1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(4-chlorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinoline
SMILESCC(C)c1nc([N+]23CCN(CC2)CC3)c2cc(OCc3ccccc3)ccc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C31H33ClN3O/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
InChIKeySIJRXFAQOJVQQD-UHFFFAOYSA-N
MW499.08 g/mol
LogP6.89
Rot. Bonds6

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

1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(4-chlorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinoline (PubChem CID 166773196) has the molecular formula C31H33ClN3O+ and a molecular weight of 499.08 g/mol. Its IUPAC name is 1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(4-chlorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinoline.

Molecular Properties

Compound Name1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(4-chlorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinoline
PubChem CID166773196
Molecular FormulaC31H33ClN3O+
Molecular Weight499.08 g/mol
Exact Mass498.23
IUPAC Name1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(4-chlorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinoline
SMILESCC(C)c1nc([N+]23CCN(CC2)CC3)c2cc(OCc3ccccc3)ccc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C31H33ClN3O/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
InChIKeySIJRXFAQOJVQQD-UHFFFAOYSA-N
XLogP6.89
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.08
LogP ≤ 56.89
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(4-chlorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinoline?
The IUPAC name of 1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(4-chlorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinoline (CID 166773196) is 1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(4-chlorophenyl)-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-chlorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinoline?
The canonical SMILES for 1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(4-chlorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinoline is CC(C)c1nc([N+]23CCN(CC2)CC3)c2cc(OCc3ccccc3)ccc2c1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(4-chlorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinoline?
The InChIKey is SIJRXFAQOJVQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN3O/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-chlorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinoline?
1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(4-chlorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinoline has a molecular weight of 499.08 g/mol, XLogP of 6.89, 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-chlorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinoline is sourced from PubChem (CID 166773196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).