2-[[1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one

C29H34N4O2 — CID 169094842

IUPAC2-[[1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2CCN1CC1CCN(c2ccc(-c3cnn(C4CCCCO4)c3)cc2)CC1
InChIInChI=1S/C29H34N4O2/c34-29-27-6-2-1-5-24(27)14-17-32(29)20-22-12-15-31(16-13-22)26-10-8-23(9-11-26)25-19-30-33(21-25)28-7-3-4-18-35-28/h1-2,5-6,8-11,19,21-22,28H,3-4,7,12-18,20H2
InChIKeyQOZBZUBMAFDKCP-UHFFFAOYSA-N
MW470.62 g/mol
LogP5.16
Rot. Bonds5

About 2-[[1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one

2-[[1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 169094842) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 2-[[1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[[1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID169094842
Molecular FormulaC29H34N4O2
Molecular Weight470.62 g/mol
Exact Mass470.27
IUPAC Name2-[[1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2CCN1CC1CCN(c2ccc(-c3cnn(C4CCCCO4)c3)cc2)CC1
InChIInChI=1S/C29H34N4O2/c34-29-27-6-2-1-5-24(27)14-17-32(29)20-22-12-15-31(16-13-22)26-10-8-23(9-11-26)25-19-30-33(21-25)28-7-3-4-18-35-28/h1-2,5-6,8-11,19,21-22,28H,3-4,7,12-18,20H2
InChIKeyQOZBZUBMAFDKCP-UHFFFAOYSA-N
XLogP5.16
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.62
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one with MolForge

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Related Compounds

[1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methanamine
CID 169094860
[1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl carbamate
CID 175453155
[1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 169094884
2-(cyclopropylmethyl)-3,4-dihydroisoquinolin-1-one
CID 70927083
N-[[1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]-6-phenylhexanamide
CID 169094668
2-(oxolan-2-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 113339957
N-(4-fluorophenyl)-1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-4-carboxamide
CID 169094730
2-[2-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]ethanol
CID 166638783
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indazole
CID 118674568
1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole
CID 118678071
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]benzimidazole
CID 118674361
3-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]cyclobutan-1-amine
CID 167978748

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[[1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one (CID 169094842) is 2-[[1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[[1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[[1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one is O=C1c2ccccc2CCN1CC1CCN(c2ccc(-c3cnn(C4CCCCO4)c3)cc2)CC1.
What is the InChIKey of 2-[[1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is QOZBZUBMAFDKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2/c34-29-27-6-2-1-5-24(27)14-17-32(29)20-22-12-15-31(16-13-22)26-10-8-23(9-11-26)25-19-30-33(21-25)28-7-3-4-18-35-28/h1-2,5-6,8-11,19,21-22,28H,3-4,7,12-18,20H2.
What are the key properties of 2-[[1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one?
2-[[1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 470.62 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 169094842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).