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

C26H30N4O3 — CID 135939778

IUPAC3-hydroxy-6-morpholin-4-yl-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/c2ccc(CN3CCCCC3)cc2)c2cc(N3CCOCC3)ccc12
InChIInChI=1S/C26H30N4O3/c31-25-22-9-8-21(30-12-14-33-15-13-30)16-23(22)24(26(32)28-25)17-27-20-6-4-19(5-7-20)18-29-10-2-1-3-11-29/h4-9,16-17H,1-3,10-15,18H2,(H2,28,31,32)/b27-17+
InChIKeyRIOBXGFYFPLLEI-WPWMEQJKSA-N
MW446.55 g/mol
LogP3.81
Rot. Bonds5

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

3-hydroxy-6-morpholin-4-yl-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one (PubChem CID 135939778) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-hydroxy-6-morpholin-4-yl-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-6-morpholin-4-yl-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
PubChem CID135939778
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name3-hydroxy-6-morpholin-4-yl-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/c2ccc(CN3CCCCC3)cc2)c2cc(N3CCOCC3)ccc12
InChIInChI=1S/C26H30N4O3/c31-25-22-9-8-21(30-12-14-33-15-13-30)16-23(22)24(26(32)28-25)17-27-20-6-4-19(5-7-20)18-29-10-2-1-3-11-29/h4-9,16-17H,1-3,10-15,18H2,(H2,28,31,32)/b27-17+
InChIKeyRIOBXGFYFPLLEI-WPWMEQJKSA-N
XLogP3.81
TPSA81.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-morpholin-4-yl-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-hydroxy-6-morpholin-4-yl-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one (CID 135939778) is 3-hydroxy-6-morpholin-4-yl-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-6-morpholin-4-yl-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-6-morpholin-4-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(N3CCOCC3)ccc12.
What is the InChIKey of 3-hydroxy-6-morpholin-4-yl-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The InChIKey is RIOBXGFYFPLLEI-WPWMEQJKSA-N. The full InChI is InChI=1S/C26H30N4O3/c31-25-22-9-8-21(30-12-14-33-15-13-30)16-23(22)24(26(32)28-25)17-27-20-6-4-19(5-7-20)18-29-10-2-1-3-11-29/h4-9,16-17H,1-3,10-15,18H2,(H2,28,31,32)/b27-17+.
What are the key properties of 3-hydroxy-6-morpholin-4-yl-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
3-hydroxy-6-morpholin-4-yl-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one has a molecular weight of 446.55 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-morpholin-4-yl-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 135939778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).