7-[4-(4,4-difluoropiperidin-1-yl)butyl]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline

C26H34F2N2O — CID 57447870

IUPAC7-[4-(4,4-difluoropiperidin-1-yl)butyl]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(C2CN(C)Cc3cc(CCCCN4CCC(F)(F)CC4)ccc32)cc1
InChIInChI=1S/C26H34F2N2O/c1-29-18-22-17-20(5-3-4-14-30-15-12-26(27,28)13-16-30)6-11-24(22)25(19-29)21-7-9-23(31-2)10-8-21/h6-11,17,25H,3-5,12-16,18-19H2,1-2H3
InChIKeyJIMDWVVSIDWGJV-UHFFFAOYSA-N
MW428.57 g/mol
LogP5.33
Rot. Bonds7

About 7-[4-(4,4-difluoropiperidin-1-yl)butyl]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline

7-[4-(4,4-difluoropiperidin-1-yl)butyl]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 57447870) has the molecular formula C26H34F2N2O and a molecular weight of 428.57 g/mol. Its IUPAC name is 7-[4-(4,4-difluoropiperidin-1-yl)butyl]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-[4-(4,4-difluoropiperidin-1-yl)butyl]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID57447870
Molecular FormulaC26H34F2N2O
Molecular Weight428.57 g/mol
Exact Mass428.26
IUPAC Name7-[4-(4,4-difluoropiperidin-1-yl)butyl]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(C2CN(C)Cc3cc(CCCCN4CCC(F)(F)CC4)ccc32)cc1
InChIInChI=1S/C26H34F2N2O/c1-29-18-22-17-20(5-3-4-14-30-15-12-26(27,28)13-16-30)6-11-24(22)25(19-29)21-7-9-23(31-2)10-8-21/h6-11,17,25H,3-5,12-16,18-19H2,1-2H3
InChIKeyJIMDWVVSIDWGJV-UHFFFAOYSA-N
XLogP5.33
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.57
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(4,4-difluoropiperidin-1-yl)butyl]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-[4-(4,4-difluoropiperidin-1-yl)butyl]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline (CID 57447870) is 7-[4-(4,4-difluoropiperidin-1-yl)butyl]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-[4-(4,4-difluoropiperidin-1-yl)butyl]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-[4-(4,4-difluoropiperidin-1-yl)butyl]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline is COc1ccc(C2CN(C)Cc3cc(CCCCN4CCC(F)(F)CC4)ccc32)cc1.
What is the InChIKey of 7-[4-(4,4-difluoropiperidin-1-yl)butyl]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is JIMDWVVSIDWGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2N2O/c1-29-18-22-17-20(5-3-4-14-30-15-12-26(27,28)13-16-30)6-11-24(22)25(19-29)21-7-9-23(31-2)10-8-21/h6-11,17,25H,3-5,12-16,18-19H2,1-2H3.
What are the key properties of 7-[4-(4,4-difluoropiperidin-1-yl)butyl]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline?
7-[4-(4,4-difluoropiperidin-1-yl)butyl]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 428.57 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4,4-difluoropiperidin-1-yl)butyl]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 57447870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).