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

C31H37FN2O2 — CID 12069660

IUPAC2-(4-fluorophenyl)-6-methoxy-1-[[3-methyl-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)CCN(c1ccc(F)cc1)C2Cc1ccc(OCCN2CCCCC2)c(C)c1
InChIInChI=1S/C31H37FN2O2/c1-23-20-24(6-13-31(23)36-19-18-33-15-4-3-5-16-33)21-30-29-12-11-28(35-2)22-25(29)14-17-34(30)27-9-7-26(32)8-10-27/h6-13,20,22,30H,3-5,14-19,21H2,1-2H3
InChIKeyGTTXTNFLDCMKQZ-UHFFFAOYSA-N
MW488.65 g/mol
LogP6.35
Rot. Bonds8

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

2-(4-fluorophenyl)-6-methoxy-1-[[3-methyl-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 12069660) has the molecular formula C31H37FN2O2 and a molecular weight of 488.65 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6-methoxy-1-[[3-methyl-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(4-fluorophenyl)-6-methoxy-1-[[3-methyl-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID12069660
Molecular FormulaC31H37FN2O2
Molecular Weight488.65 g/mol
Exact Mass488.28
IUPAC Name2-(4-fluorophenyl)-6-methoxy-1-[[3-methyl-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)CCN(c1ccc(F)cc1)C2Cc1ccc(OCCN2CCCCC2)c(C)c1
InChIInChI=1S/C31H37FN2O2/c1-23-20-24(6-13-31(23)36-19-18-33-15-4-3-5-16-33)21-30-29-12-11-28(35-2)22-25(29)14-17-34(30)27-9-7-26(32)8-10-27/h6-13,20,22,30H,3-5,14-19,21H2,1-2H3
InChIKeyGTTXTNFLDCMKQZ-UHFFFAOYSA-N
XLogP6.35
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-6-methoxy-1-[[3-methyl-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(4-fluorophenyl)-6-methoxy-1-[[3-methyl-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline (CID 12069660) is 2-(4-fluorophenyl)-6-methoxy-1-[[3-methyl-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(4-fluorophenyl)-6-methoxy-1-[[3-methyl-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(4-fluorophenyl)-6-methoxy-1-[[3-methyl-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline is COc1ccc2c(c1)CCN(c1ccc(F)cc1)C2Cc1ccc(OCCN2CCCCC2)c(C)c1.
What is the InChIKey of 2-(4-fluorophenyl)-6-methoxy-1-[[3-methyl-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is GTTXTNFLDCMKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN2O2/c1-23-20-24(6-13-31(23)36-19-18-33-15-4-3-5-16-33)21-30-29-12-11-28(35-2)22-25(29)14-17-34(30)27-9-7-26(32)8-10-27/h6-13,20,22,30H,3-5,14-19,21H2,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-6-methoxy-1-[[3-methyl-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
2-(4-fluorophenyl)-6-methoxy-1-[[3-methyl-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 488.65 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-6-methoxy-1-[[3-methyl-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 12069660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).