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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Related Compounds

6-[4-(dimethylamino)anilino]-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
CID 135875737
6-(1,3-benzodioxol-5-ylamino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
CID 135875744
6-methyl-3-[(4-piperidin-1-ylphenyl)iminomethyl]-1H-indol-2-ol
CID 137006190
6-fluoro-3-[[4-(4-piperidin-1-ylbutyl)phenyl]iminomethyl]-1H-indol-2-ol
CID 135605125
6-[2-[2-(diethylamino)ethoxy]ethenyl]-3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one
CID 136656038
3-(piperidin-1-ylmethyl)-5H-phenanthridin-6-one
CID 10286231
6-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indol-2-ol
CID 137006478
3-hydroxy-4-(3-pyrrolidin-1-ylpropyliminomethyl)-2H-isoquinolin-1-one
CID 136529815
6-fluoro-3-[[4-(2-piperidin-1-ylethoxy)phenyl]iminomethyl]-1H-indol-2-ol
CID 135605510
6-bromo-3-[(4-morpholin-4-ylphenyl)iminomethyl]-1H-indol-2-ol
CID 135481875
3-chloro-1-ethyl-N-[3-[2-hydroxy-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]pyrazole-5-carboxamide
CID 158018076
6-(3-acetylanilino)-4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one
CID 135875752

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).