2-(4-fluorophenyl)-6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline

C36H39FN2O2 — CID 23440847

IUPAC2-(4-fluorophenyl)-6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCC(Oc1ccc(CC2c3ccc(OCc4ccccc4)cc3CCN2c2ccc(F)cc2)cc1)C1CCCCN1
InChIInChI=1S/C36H39FN2O2/c1-26(35-9-5-6-21-38-35)41-32-16-10-27(11-17-32)23-36-34-19-18-33(40-25-28-7-3-2-4-8-28)24-29(34)20-22-39(36)31-14-12-30(37)13-15-31/h2-4,7-8,10-19,24,26,35-36,38H,5-6,9,20-23,25H2,1H3
InChIKeyVQOQJVMXKISXJS-UHFFFAOYSA-N
MW550.72 g/mol
LogP7.66
Rot. Bonds9

About 2-(4-fluorophenyl)-6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline

2-(4-fluorophenyl)-6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 23440847) has the molecular formula C36H39FN2O2 and a molecular weight of 550.72 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(4-fluorophenyl)-6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID23440847
Molecular FormulaC36H39FN2O2
Molecular Weight550.72 g/mol
Exact Mass550.30
IUPAC Name2-(4-fluorophenyl)-6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCC(Oc1ccc(CC2c3ccc(OCc4ccccc4)cc3CCN2c2ccc(F)cc2)cc1)C1CCCCN1
InChIInChI=1S/C36H39FN2O2/c1-26(35-9-5-6-21-38-35)41-32-16-10-27(11-17-32)23-36-34-19-18-33(40-25-28-7-3-2-4-8-28)24-29(34)20-22-39(36)31-14-12-30(37)13-15-31/h2-4,7-8,10-19,24,26,35-36,38H,5-6,9,20-23,25H2,1H3
InChIKeyVQOQJVMXKISXJS-UHFFFAOYSA-N
XLogP7.66
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.72
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(4-fluorophenyl)-6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline (CID 23440847) is 2-(4-fluorophenyl)-6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(4-fluorophenyl)-6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(4-fluorophenyl)-6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline is CC(Oc1ccc(CC2c3ccc(OCc4ccccc4)cc3CCN2c2ccc(F)cc2)cc1)C1CCCCN1.
What is the InChIKey of 2-(4-fluorophenyl)-6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is VQOQJVMXKISXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN2O2/c1-26(35-9-5-6-21-38-35)41-32-16-10-27(11-17-32)23-36-34-19-18-33(40-25-28-7-3-2-4-8-28)24-29(34)20-22-39(36)31-14-12-30(37)13-15-31/h2-4,7-8,10-19,24,26,35-36,38H,5-6,9,20-23,25H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
2-(4-fluorophenyl)-6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 550.72 g/mol, XLogP of 7.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 23440847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).