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

C37H41FN2O2 — CID 23440826

IUPAC2-(4-fluoro-2-methylphenyl)-6-phenylmethoxy-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(F)ccc1N1CCc2cc(OCc3ccccc3)ccc2C1Cc1ccc(OCCC2CCCCN2)cc1
InChIInChI=1S/C37H41FN2O2/c1-27-23-31(38)12-17-36(27)40-21-18-30-25-34(42-26-29-7-3-2-4-8-29)15-16-35(30)37(40)24-28-10-13-33(14-11-28)41-22-19-32-9-5-6-20-39-32/h2-4,7-8,10-17,23,25,32,37,39H,5-6,9,18-22,24,26H2,1H3
InChIKeyBOFDJOXDHGXEIJ-UHFFFAOYSA-N
MW564.75 g/mol
LogP7.97
Rot. Bonds10

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

2-(4-fluoro-2-methylphenyl)-6-phenylmethoxy-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 23440826) has the molecular formula C37H41FN2O2 and a molecular weight of 564.75 g/mol. Its IUPAC name is 2-(4-fluoro-2-methylphenyl)-6-phenylmethoxy-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(4-fluoro-2-methylphenyl)-6-phenylmethoxy-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID23440826
Molecular FormulaC37H41FN2O2
Molecular Weight564.75 g/mol
Exact Mass564.32
IUPAC Name2-(4-fluoro-2-methylphenyl)-6-phenylmethoxy-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(F)ccc1N1CCc2cc(OCc3ccccc3)ccc2C1Cc1ccc(OCCC2CCCCN2)cc1
InChIInChI=1S/C37H41FN2O2/c1-27-23-31(38)12-17-36(27)40-21-18-30-25-34(42-26-29-7-3-2-4-8-29)15-16-35(30)37(40)24-28-10-13-33(14-11-28)41-22-19-32-9-5-6-20-39-32/h2-4,7-8,10-17,23,25,32,37,39H,5-6,9,18-22,24,26H2,1H3
InChIKeyBOFDJOXDHGXEIJ-UHFFFAOYSA-N
XLogP7.97
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.75
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methylphenyl)-6-phenylmethoxy-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(4-fluoro-2-methylphenyl)-6-phenylmethoxy-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline (CID 23440826) is 2-(4-fluoro-2-methylphenyl)-6-phenylmethoxy-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(4-fluoro-2-methylphenyl)-6-phenylmethoxy-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(4-fluoro-2-methylphenyl)-6-phenylmethoxy-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline is Cc1cc(F)ccc1N1CCc2cc(OCc3ccccc3)ccc2C1Cc1ccc(OCCC2CCCCN2)cc1.
What is the InChIKey of 2-(4-fluoro-2-methylphenyl)-6-phenylmethoxy-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is BOFDJOXDHGXEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41FN2O2/c1-27-23-31(38)12-17-36(27)40-21-18-30-25-34(42-26-29-7-3-2-4-8-29)15-16-35(30)37(40)24-28-10-13-33(14-11-28)41-22-19-32-9-5-6-20-39-32/h2-4,7-8,10-17,23,25,32,37,39H,5-6,9,18-22,24,26H2,1H3.
What are the key properties of 2-(4-fluoro-2-methylphenyl)-6-phenylmethoxy-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
2-(4-fluoro-2-methylphenyl)-6-phenylmethoxy-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 564.75 g/mol, XLogP of 7.97, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methylphenyl)-6-phenylmethoxy-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 23440826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).