3-hydroxy-6-piperidin-1-yl-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one

C27H32N4O2 — CID 135939819

IUPAC3-hydroxy-6-piperidin-1-yl-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/c2ccc(CN3CCCCC3)cc2)c2cc(N3CCCCC3)ccc12
InChIInChI=1S/C27H32N4O2/c32-26-23-12-11-22(31-15-5-2-6-16-31)17-24(23)25(27(33)29-26)18-28-21-9-7-20(8-10-21)19-30-13-3-1-4-14-30/h7-12,17-18H,1-6,13-16,19H2,(H2,29,32,33)/b28-18+
InChIKeyHNLSBTDOHMLJPM-MTDXEUNCSA-N
MW444.58 g/mol
LogP4.96
Rot. Bonds5

About 3-hydroxy-6-piperidin-1-yl-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one

3-hydroxy-6-piperidin-1-yl-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one (PubChem CID 135939819) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 3-hydroxy-6-piperidin-1-yl-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-6-piperidin-1-yl-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
PubChem CID135939819
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name3-hydroxy-6-piperidin-1-yl-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/c2ccc(CN3CCCCC3)cc2)c2cc(N3CCCCC3)ccc12
InChIInChI=1S/C27H32N4O2/c32-26-23-12-11-22(31-15-5-2-6-16-31)17-24(23)25(27(33)29-26)18-28-21-9-7-20(8-10-21)19-30-13-3-1-4-14-30/h7-12,17-18H,1-6,13-16,19H2,(H2,29,32,33)/b28-18+
InChIKeyHNLSBTDOHMLJPM-MTDXEUNCSA-N
XLogP4.96
TPSA71.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-piperidin-1-yl-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-hydroxy-6-piperidin-1-yl-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one (CID 135939819) is 3-hydroxy-6-piperidin-1-yl-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-6-piperidin-1-yl-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-6-piperidin-1-yl-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one is O=c1[nH]c(O)c(/C=N/c2ccc(CN3CCCCC3)cc2)c2cc(N3CCCCC3)ccc12.
What is the InChIKey of 3-hydroxy-6-piperidin-1-yl-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The InChIKey is HNLSBTDOHMLJPM-MTDXEUNCSA-N. The full InChI is InChI=1S/C27H32N4O2/c32-26-23-12-11-22(31-15-5-2-6-16-31)17-24(23)25(27(33)29-26)18-28-21-9-7-20(8-10-21)19-30-13-3-1-4-14-30/h7-12,17-18H,1-6,13-16,19H2,(H2,29,32,33)/b28-18+.
What are the key properties of 3-hydroxy-6-piperidin-1-yl-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
3-hydroxy-6-piperidin-1-yl-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one has a molecular weight of 444.58 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-piperidin-1-yl-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 135939819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).