(2Z)-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-olate

C20H21N3O3 — CID 29005516

IUPAC(2Z)-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-olate
SMILESCN1CC[NH+](Cc2c([O-])ccc3c2O/C(=C\c2cccnc2)C3=O)CC1
InChIInChI=1S/C20H21N3O3/c1-22-7-9-23(10-8-22)13-16-17(24)5-4-15-19(25)18(26-20(15)16)11-14-3-2-6-21-12-14/h2-6,11-12,24H,7-10,13H2,1H3/b18-11-
InChIKeyVQFZEHZMHUKCKZ-WQRHYEAKSA-N
MW351.41 g/mol
LogP0.10
Rot. Bonds3

About (2Z)-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-olate

(2Z)-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-olate (PubChem CID 29005516) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is (2Z)-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-olate.

Molecular Properties

Compound Name(2Z)-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-olate
PubChem CID29005516
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name(2Z)-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-olate
SMILESCN1CC[NH+](Cc2c([O-])ccc3c2O/C(=C\c2cccnc2)C3=O)CC1
InChIInChI=1S/C20H21N3O3/c1-22-7-9-23(10-8-22)13-16-17(24)5-4-15-19(25)18(26-20(15)16)11-14-3-2-6-21-12-14/h2-6,11-12,24H,7-10,13H2,1H3/b18-11-
InChIKeyVQFZEHZMHUKCKZ-WQRHYEAKSA-N
XLogP0.10
TPSA69.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-olate?
The IUPAC name of (2Z)-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-olate (CID 29005516) is (2Z)-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-olate.
What is the SMILES notation for (2Z)-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-olate?
The canonical SMILES for (2Z)-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-olate is CN1CC[NH+](Cc2c([O-])ccc3c2O/C(=C\c2cccnc2)C3=O)CC1.
What is the InChIKey of (2Z)-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-olate?
The InChIKey is VQFZEHZMHUKCKZ-WQRHYEAKSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-22-7-9-23(10-8-22)13-16-17(24)5-4-15-19(25)18(26-20(15)16)11-14-3-2-6-21-12-14/h2-6,11-12,24H,7-10,13H2,1H3/b18-11-.
What are the key properties of (2Z)-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-olate?
(2Z)-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-olate has a molecular weight of 351.41 g/mol, XLogP of 0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-olate is sourced from PubChem (CID 29005516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).