6-(furan-3-yl)-3-hydroxy-4-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]iminomethyl]-2H-isoquinolin-1-one

C23H22N6O3 — CID 135939771

IUPAC6-(furan-3-yl)-3-hydroxy-4-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]iminomethyl]-2H-isoquinolin-1-one
SMILESCN1CCN(c2ncc(/N=C/c3c(O)[nH]c(=O)c4ccc(-c5ccoc5)cc34)cn2)CC1
InChIInChI=1S/C23H22N6O3/c1-28-5-7-29(8-6-28)23-25-11-17(12-26-23)24-13-20-19-10-15(16-4-9-32-14-16)2-3-18(19)21(30)27-22(20)31/h2-4,9-14H,5-8H2,1H3,(H2,27,30,31)/b24-13+
InChIKeyPVWORHMMDCXLDI-ZMOGYAJESA-N
MW430.47 g/mol
LogP2.79
Rot. Bonds4

About 6-(furan-3-yl)-3-hydroxy-4-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]iminomethyl]-2H-isoquinolin-1-one

6-(furan-3-yl)-3-hydroxy-4-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]iminomethyl]-2H-isoquinolin-1-one (PubChem CID 135939771) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is 6-(furan-3-yl)-3-hydroxy-4-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]iminomethyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-(furan-3-yl)-3-hydroxy-4-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]iminomethyl]-2H-isoquinolin-1-one
PubChem CID135939771
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Name6-(furan-3-yl)-3-hydroxy-4-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]iminomethyl]-2H-isoquinolin-1-one
SMILESCN1CCN(c2ncc(/N=C/c3c(O)[nH]c(=O)c4ccc(-c5ccoc5)cc34)cn2)CC1
InChIInChI=1S/C23H22N6O3/c1-28-5-7-29(8-6-28)23-25-11-17(12-26-23)24-13-20-19-10-15(16-4-9-32-14-16)2-3-18(19)21(30)27-22(20)31/h2-4,9-14H,5-8H2,1H3,(H2,27,30,31)/b24-13+
InChIKeyPVWORHMMDCXLDI-ZMOGYAJESA-N
XLogP2.79
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 6-(furan-3-yl)-3-hydroxy-4-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]iminomethyl]-2H-isoquinolin-1-one?
The IUPAC name of 6-(furan-3-yl)-3-hydroxy-4-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]iminomethyl]-2H-isoquinolin-1-one (CID 135939771) is 6-(furan-3-yl)-3-hydroxy-4-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]iminomethyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 6-(furan-3-yl)-3-hydroxy-4-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]iminomethyl]-2H-isoquinolin-1-one?
The canonical SMILES for 6-(furan-3-yl)-3-hydroxy-4-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]iminomethyl]-2H-isoquinolin-1-one is CN1CCN(c2ncc(/N=C/c3c(O)[nH]c(=O)c4ccc(-c5ccoc5)cc34)cn2)CC1.
What is the InChIKey of 6-(furan-3-yl)-3-hydroxy-4-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]iminomethyl]-2H-isoquinolin-1-one?
The InChIKey is PVWORHMMDCXLDI-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H22N6O3/c1-28-5-7-29(8-6-28)23-25-11-17(12-26-23)24-13-20-19-10-15(16-4-9-32-14-16)2-3-18(19)21(30)27-22(20)31/h2-4,9-14H,5-8H2,1H3,(H2,27,30,31)/b24-13+.
What are the key properties of 6-(furan-3-yl)-3-hydroxy-4-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]iminomethyl]-2H-isoquinolin-1-one?
6-(furan-3-yl)-3-hydroxy-4-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]iminomethyl]-2H-isoquinolin-1-one has a molecular weight of 430.47 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-3-yl)-3-hydroxy-4-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]iminomethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 135939771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).