3-[[5-fluoro-4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-1-[1-(1-methoxyethenyl)piperidin-4-yl]imidazo[4,5-c]pyridin-2-one

C28H32FN5O3 — CID 126544977

IUPAC3-[[5-fluoro-4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-1-[1-(1-methoxyethenyl)piperidin-4-yl]imidazo[4,5-c]pyridin-2-one
SMILESC=C(OC)N1CCC(n2c(=O)n(Cc3ncc4cccc(F)c4c3CCCCO)c3cnccc32)CC1
InChIInChI=1S/C28H32FN5O3/c1-19(37-2)32-13-10-21(11-14-32)34-25-9-12-30-17-26(25)33(28(34)36)18-24-22(7-3-4-15-35)27-20(16-31-24)6-5-8-23(27)29/h5-6,8-9,12,16-17,21,35H,1,3-4,7,10-11,13-15,18H2,2H3
InChIKeyZYEXNEUUSGTZPP-UHFFFAOYSA-N
MW505.59 g/mol
LogP4.00
Rot. Bonds9

About 3-[[5-fluoro-4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-1-[1-(1-methoxyethenyl)piperidin-4-yl]imidazo[4,5-c]pyridin-2-one

3-[[5-fluoro-4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-1-[1-(1-methoxyethenyl)piperidin-4-yl]imidazo[4,5-c]pyridin-2-one (PubChem CID 126544977) has the molecular formula C28H32FN5O3 and a molecular weight of 505.59 g/mol. Its IUPAC name is 3-[[5-fluoro-4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-1-[1-(1-methoxyethenyl)piperidin-4-yl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[[5-fluoro-4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-1-[1-(1-methoxyethenyl)piperidin-4-yl]imidazo[4,5-c]pyridin-2-one
PubChem CID126544977
Molecular FormulaC28H32FN5O3
Molecular Weight505.59 g/mol
Exact Mass505.25
IUPAC Name3-[[5-fluoro-4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-1-[1-(1-methoxyethenyl)piperidin-4-yl]imidazo[4,5-c]pyridin-2-one
SMILESC=C(OC)N1CCC(n2c(=O)n(Cc3ncc4cccc(F)c4c3CCCCO)c3cnccc32)CC1
InChIInChI=1S/C28H32FN5O3/c1-19(37-2)32-13-10-21(11-14-32)34-25-9-12-30-17-26(25)33(28(34)36)18-24-22(7-3-4-15-35)27-20(16-31-24)6-5-8-23(27)29/h5-6,8-9,12,16-17,21,35H,1,3-4,7,10-11,13-15,18H2,2H3
InChIKeyZYEXNEUUSGTZPP-UHFFFAOYSA-N
XLogP4.00
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-1-[1-(1-methoxyethenyl)piperidin-4-yl]imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[[5-fluoro-4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-1-[1-(1-methoxyethenyl)piperidin-4-yl]imidazo[4,5-c]pyridin-2-one (CID 126544977) is 3-[[5-fluoro-4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-1-[1-(1-methoxyethenyl)piperidin-4-yl]imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[[5-fluoro-4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-1-[1-(1-methoxyethenyl)piperidin-4-yl]imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[[5-fluoro-4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-1-[1-(1-methoxyethenyl)piperidin-4-yl]imidazo[4,5-c]pyridin-2-one is C=C(OC)N1CCC(n2c(=O)n(Cc3ncc4cccc(F)c4c3CCCCO)c3cnccc32)CC1.
What is the InChIKey of 3-[[5-fluoro-4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-1-[1-(1-methoxyethenyl)piperidin-4-yl]imidazo[4,5-c]pyridin-2-one?
The InChIKey is ZYEXNEUUSGTZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O3/c1-19(37-2)32-13-10-21(11-14-32)34-25-9-12-30-17-26(25)33(28(34)36)18-24-22(7-3-4-15-35)27-20(16-31-24)6-5-8-23(27)29/h5-6,8-9,12,16-17,21,35H,1,3-4,7,10-11,13-15,18H2,2H3.
What are the key properties of 3-[[5-fluoro-4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-1-[1-(1-methoxyethenyl)piperidin-4-yl]imidazo[4,5-c]pyridin-2-one?
3-[[5-fluoro-4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-1-[1-(1-methoxyethenyl)piperidin-4-yl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 505.59 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-1-[1-(1-methoxyethenyl)piperidin-4-yl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 126544977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).