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

C30H35FN2O2 — CID 70019575

IUPAC2-(4-fluorophenyl)-6-methoxy-1-[phenyl(2-piperidin-2-ylethoxy)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)CCN(c1ccc(F)cc1)C2C(OCCC1CCCCN1)c1ccccc1
InChIInChI=1S/C30H35FN2O2/c1-34-27-14-15-28-23(21-27)16-19-33(26-12-10-24(31)11-13-26)29(28)30(22-7-3-2-4-8-22)35-20-17-25-9-5-6-18-32-25/h2-4,7-8,10-15,21,25,29-30,32H,5-6,9,16-20H2,1H3
InChIKeyHEPMXVRFIMFRKM-UHFFFAOYSA-N
MW474.62 g/mol
LogP6.23
Rot. Bonds8

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

2-(4-fluorophenyl)-6-methoxy-1-[phenyl(2-piperidin-2-ylethoxy)methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 70019575) has the molecular formula C30H35FN2O2 and a molecular weight of 474.62 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6-methoxy-1-[phenyl(2-piperidin-2-ylethoxy)methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(4-fluorophenyl)-6-methoxy-1-[phenyl(2-piperidin-2-ylethoxy)methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID70019575
Molecular FormulaC30H35FN2O2
Molecular Weight474.62 g/mol
Exact Mass474.27
IUPAC Name2-(4-fluorophenyl)-6-methoxy-1-[phenyl(2-piperidin-2-ylethoxy)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)CCN(c1ccc(F)cc1)C2C(OCCC1CCCCN1)c1ccccc1
InChIInChI=1S/C30H35FN2O2/c1-34-27-14-15-28-23(21-27)16-19-33(26-12-10-24(31)11-13-26)29(28)30(22-7-3-2-4-8-22)35-20-17-25-9-5-6-18-32-25/h2-4,7-8,10-15,21,25,29-30,32H,5-6,9,16-20H2,1H3
InChIKeyHEPMXVRFIMFRKM-UHFFFAOYSA-N
XLogP6.23
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.62
LogP ≤ 56.23
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-methoxy-1-[phenyl(2-piperidin-2-ylethoxy)methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(4-fluorophenyl)-6-methoxy-1-[phenyl(2-piperidin-2-ylethoxy)methyl]-3,4-dihydro-1H-isoquinoline (CID 70019575) is 2-(4-fluorophenyl)-6-methoxy-1-[phenyl(2-piperidin-2-ylethoxy)methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(4-fluorophenyl)-6-methoxy-1-[phenyl(2-piperidin-2-ylethoxy)methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(4-fluorophenyl)-6-methoxy-1-[phenyl(2-piperidin-2-ylethoxy)methyl]-3,4-dihydro-1H-isoquinoline is COc1ccc2c(c1)CCN(c1ccc(F)cc1)C2C(OCCC1CCCCN1)c1ccccc1.
What is the InChIKey of 2-(4-fluorophenyl)-6-methoxy-1-[phenyl(2-piperidin-2-ylethoxy)methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is HEPMXVRFIMFRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O2/c1-34-27-14-15-28-23(21-27)16-19-33(26-12-10-24(31)11-13-26)29(28)30(22-7-3-2-4-8-22)35-20-17-25-9-5-6-18-32-25/h2-4,7-8,10-15,21,25,29-30,32H,5-6,9,16-20H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-6-methoxy-1-[phenyl(2-piperidin-2-ylethoxy)methyl]-3,4-dihydro-1H-isoquinoline?
2-(4-fluorophenyl)-6-methoxy-1-[phenyl(2-piperidin-2-ylethoxy)methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 474.62 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-6-methoxy-1-[phenyl(2-piperidin-2-ylethoxy)methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 70019575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).