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

C24H23N5O3 — CID 135939769

IUPAC6-(furan-3-yl)-3-hydroxy-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]iminomethyl]-2H-isoquinolin-1-one
SMILESCN1CCN(c2ccc(/N=C/c3c(O)[nH]c(=O)c4ccc(-c5ccoc5)cc34)cn2)CC1
InChIInChI=1S/C24H23N5O3/c1-28-7-9-29(10-8-28)22-5-3-18(13-26-22)25-14-21-20-12-16(17-6-11-32-15-17)2-4-19(20)23(30)27-24(21)31/h2-6,11-15H,7-10H2,1H3,(H2,27,30,31)/b25-14+
InChIKeyLESKXQWBLDCHHR-AFUMVMLFSA-N
MW429.48 g/mol
LogP3.39
Rot. Bonds4

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

6-(furan-3-yl)-3-hydroxy-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]iminomethyl]-2H-isoquinolin-1-one (PubChem CID 135939769) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is 6-(furan-3-yl)-3-hydroxy-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]iminomethyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-(furan-3-yl)-3-hydroxy-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]iminomethyl]-2H-isoquinolin-1-one
PubChem CID135939769
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC Name6-(furan-3-yl)-3-hydroxy-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]iminomethyl]-2H-isoquinolin-1-one
SMILESCN1CCN(c2ccc(/N=C/c3c(O)[nH]c(=O)c4ccc(-c5ccoc5)cc34)cn2)CC1
InChIInChI=1S/C24H23N5O3/c1-28-7-9-29(10-8-28)22-5-3-18(13-26-22)25-14-21-20-12-16(17-6-11-32-15-17)2-4-19(20)23(30)27-24(21)31/h2-6,11-15H,7-10H2,1H3,(H2,27,30,31)/b25-14+
InChIKeyLESKXQWBLDCHHR-AFUMVMLFSA-N
XLogP3.39
TPSA97.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]iminomethyl]-2H-isoquinolin-1-one?
The IUPAC name of 6-(furan-3-yl)-3-hydroxy-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]iminomethyl]-2H-isoquinolin-1-one (CID 135939769) is 6-(furan-3-yl)-3-hydroxy-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]iminomethyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 6-(furan-3-yl)-3-hydroxy-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]iminomethyl]-2H-isoquinolin-1-one?
The canonical SMILES for 6-(furan-3-yl)-3-hydroxy-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]iminomethyl]-2H-isoquinolin-1-one is CN1CCN(c2ccc(/N=C/c3c(O)[nH]c(=O)c4ccc(-c5ccoc5)cc34)cn2)CC1.
What is the InChIKey of 6-(furan-3-yl)-3-hydroxy-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]iminomethyl]-2H-isoquinolin-1-one?
The InChIKey is LESKXQWBLDCHHR-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H23N5O3/c1-28-7-9-29(10-8-28)22-5-3-18(13-26-22)25-14-21-20-12-16(17-6-11-32-15-17)2-4-19(20)23(30)27-24(21)31/h2-6,11-15H,7-10H2,1H3,(H2,27,30,31)/b25-14+.
What are the key properties of 6-(furan-3-yl)-3-hydroxy-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]iminomethyl]-2H-isoquinolin-1-one?
6-(furan-3-yl)-3-hydroxy-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]iminomethyl]-2H-isoquinolin-1-one has a molecular weight of 429.48 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-3-yl)-3-hydroxy-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]iminomethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 135939769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).