N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1-piperidin-1-ylisoquinoline-4-carboxamide

C29H35FN4O — CID 46360417

IUPACN-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1-piperidin-1-ylisoquinoline-4-carboxamide
SMILESO=C(NCC1CCN(CCc2ccc(F)cc2)CC1)c1cnc(N2CCCCC2)c2ccccc12
InChIInChI=1S/C29H35FN4O/c30-24-10-8-22(9-11-24)12-17-33-18-13-23(14-19-33)20-32-29(35)27-21-31-28(34-15-4-1-5-16-34)26-7-3-2-6-25(26)27/h2-3,6-11,21,23H,1,4-5,12-20H2,(H,32,35)
InChIKeyZXEAEOAJQIPMBN-UHFFFAOYSA-N
MW474.62 g/mol
LogP5.05
Rot. Bonds7

About N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1-piperidin-1-ylisoquinoline-4-carboxamide

N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1-piperidin-1-ylisoquinoline-4-carboxamide (PubChem CID 46360417) has the molecular formula C29H35FN4O and a molecular weight of 474.62 g/mol. Its IUPAC name is N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1-piperidin-1-ylisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1-piperidin-1-ylisoquinoline-4-carboxamide
PubChem CID46360417
Molecular FormulaC29H35FN4O
Molecular Weight474.62 g/mol
Exact Mass474.28
IUPAC NameN-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1-piperidin-1-ylisoquinoline-4-carboxamide
SMILESO=C(NCC1CCN(CCc2ccc(F)cc2)CC1)c1cnc(N2CCCCC2)c2ccccc12
InChIInChI=1S/C29H35FN4O/c30-24-10-8-22(9-11-24)12-17-33-18-13-23(14-19-33)20-32-29(35)27-21-31-28(34-15-4-1-5-16-34)26-7-3-2-6-25(26)27/h2-3,6-11,21,23H,1,4-5,12-20H2,(H,32,35)
InChIKeyZXEAEOAJQIPMBN-UHFFFAOYSA-N
XLogP5.05
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.62
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1-piperidin-1-ylisoquinoline-4-carboxamide?
The IUPAC name of N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1-piperidin-1-ylisoquinoline-4-carboxamide (CID 46360417) is N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1-piperidin-1-ylisoquinoline-4-carboxamide.
What is the SMILES notation for N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1-piperidin-1-ylisoquinoline-4-carboxamide?
The canonical SMILES for N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1-piperidin-1-ylisoquinoline-4-carboxamide is O=C(NCC1CCN(CCc2ccc(F)cc2)CC1)c1cnc(N2CCCCC2)c2ccccc12.
What is the InChIKey of N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1-piperidin-1-ylisoquinoline-4-carboxamide?
The InChIKey is ZXEAEOAJQIPMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O/c30-24-10-8-22(9-11-24)12-17-33-18-13-23(14-19-33)20-32-29(35)27-21-31-28(34-15-4-1-5-16-34)26-7-3-2-6-25(26)27/h2-3,6-11,21,23H,1,4-5,12-20H2,(H,32,35).
What are the key properties of N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1-piperidin-1-ylisoquinoline-4-carboxamide?
N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1-piperidin-1-ylisoquinoline-4-carboxamide has a molecular weight of 474.62 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1-piperidin-1-ylisoquinoline-4-carboxamide is sourced from PubChem (CID 46360417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).