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

C30H35FN2O2 — CID 23440771

IUPAC2-(4-fluorophenyl)-6-methoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)CCN(c1ccc(F)cc1)C2Cc1ccc(OC(C)C2CCCCN2)cc1
InChIInChI=1S/C30H35FN2O2/c1-21(29-5-3-4-17-32-29)35-26-12-6-22(7-13-26)19-30-28-15-14-27(34-2)20-23(28)16-18-33(30)25-10-8-24(31)9-11-25/h6-15,20-21,29-30,32H,3-5,16-19H2,1-2H3
InChIKeyMDDFWCDOVGDTFN-UHFFFAOYSA-N
MW474.62 g/mol
LogP6.09
Rot. Bonds7

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

2-(4-fluorophenyl)-6-methoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 23440771) has the molecular formula C30H35FN2O2 and a molecular weight of 474.62 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6-methoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(4-fluorophenyl)-6-methoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID23440771
Molecular FormulaC30H35FN2O2
Molecular Weight474.62 g/mol
Exact Mass474.27
IUPAC Name2-(4-fluorophenyl)-6-methoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)CCN(c1ccc(F)cc1)C2Cc1ccc(OC(C)C2CCCCN2)cc1
InChIInChI=1S/C30H35FN2O2/c1-21(29-5-3-4-17-32-29)35-26-12-6-22(7-13-26)19-30-28-15-14-27(34-2)20-23(28)16-18-33(30)25-10-8-24(31)9-11-25/h6-15,20-21,29-30,32H,3-5,16-19H2,1-2H3
InChIKeyMDDFWCDOVGDTFN-UHFFFAOYSA-N
XLogP6.09
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.62
LogP ≤ 56.09
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-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(4-fluorophenyl)-6-methoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline (CID 23440771) is 2-(4-fluorophenyl)-6-methoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(4-fluorophenyl)-6-methoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(4-fluorophenyl)-6-methoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline is COc1ccc2c(c1)CCN(c1ccc(F)cc1)C2Cc1ccc(OC(C)C2CCCCN2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-6-methoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is MDDFWCDOVGDTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O2/c1-21(29-5-3-4-17-32-29)35-26-12-6-22(7-13-26)19-30-28-15-14-27(34-2)20-23(28)16-18-33(30)25-10-8-24(31)9-11-25/h6-15,20-21,29-30,32H,3-5,16-19H2,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-6-methoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
2-(4-fluorophenyl)-6-methoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 474.62 g/mol, XLogP of 6.09, 7 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-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 23440771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).