(4Z)-2-(4-methoxyphenyl)-4-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methylidene]isoquinoline-1,3-dione

C26H25N4O3+ — CID 2485513

IUPAC(4Z)-2-(4-methoxyphenyl)-4-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methylidene]isoquinoline-1,3-dione
SMILESCOc1ccc(N2C(=O)/C(=C\N3CCN(c4cccc[nH+]4)CC3)c3ccccc3C2=O)cc1
InChIInChI=1S/C26H24N4O3/c1-33-20-11-9-19(10-12-20)30-25(31)22-7-3-2-6-21(22)23(26(30)32)18-28-14-16-29(17-15-28)24-8-4-5-13-27-24/h2-13,18H,14-17H2,1H3/p+1/b23-18-
InChIKeyCTRXGONFMRMYLM-NKFKGCMQSA-O
MW441.51 g/mol
LogP2.86
Rot. Bonds4

About (4Z)-2-(4-methoxyphenyl)-4-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methylidene]isoquinoline-1,3-dione

(4Z)-2-(4-methoxyphenyl)-4-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methylidene]isoquinoline-1,3-dione (PubChem CID 2485513) has the molecular formula C26H25N4O3+ and a molecular weight of 441.51 g/mol. Its IUPAC name is (4Z)-2-(4-methoxyphenyl)-4-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methylidene]isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4Z)-2-(4-methoxyphenyl)-4-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methylidene]isoquinoline-1,3-dione
PubChem CID2485513
Molecular FormulaC26H25N4O3+
Molecular Weight441.51 g/mol
Exact Mass441.19
IUPAC Name(4Z)-2-(4-methoxyphenyl)-4-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methylidene]isoquinoline-1,3-dione
SMILESCOc1ccc(N2C(=O)/C(=C\N3CCN(c4cccc[nH+]4)CC3)c3ccccc3C2=O)cc1
InChIInChI=1S/C26H24N4O3/c1-33-20-11-9-19(10-12-20)30-25(31)22-7-3-2-6-21(22)23(26(30)32)18-28-14-16-29(17-15-28)24-8-4-5-13-27-24/h2-13,18H,14-17H2,1H3/p+1/b23-18-
InChIKeyCTRXGONFMRMYLM-NKFKGCMQSA-O
XLogP2.86
TPSA67.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4E)-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione
CID 2459368
(4E)-7-methoxy-2-(4-methoxyphenyl)-4-(morpholin-4-ylmethylidene)isoquinoline-1,3-dione
CID 99863968
2-[4-(4-methoxyphenyl)phenyl]isoindole-1,3-dione
CID 123891314
7-methoxy-4-(morpholin-4-ylmethylidene)-2-phenylisoquinoline-1,3-dione
CID 4306547
2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione
CID 44537911
4-amino-2-(4-methoxyphenyl)isoindole-1,3-dione
CID 3092594
4-[(4-ethylpiperazin-4-ium-1-yl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione
CID 7008418
3-benzylidene-2-(4-methoxyphenyl)isoindol-1-one
CID 3569909
(4Z)-4-[(3-methoxyphenyl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione
CID 9446982
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
2-[4-(4-acetylpiperazin-1-yl)phenyl]isoindole-1,3-dione
CID 168518953
[4-(1,3-dioxoisoindol-2-yl)phenyl] 4-(4-methoxyphenoxy)butanoate
CID 19184538

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(4-methoxyphenyl)-4-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methylidene]isoquinoline-1,3-dione?
The IUPAC name of (4Z)-2-(4-methoxyphenyl)-4-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methylidene]isoquinoline-1,3-dione (CID 2485513) is (4Z)-2-(4-methoxyphenyl)-4-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methylidene]isoquinoline-1,3-dione.
What is the SMILES notation for (4Z)-2-(4-methoxyphenyl)-4-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methylidene]isoquinoline-1,3-dione?
The canonical SMILES for (4Z)-2-(4-methoxyphenyl)-4-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methylidene]isoquinoline-1,3-dione is COc1ccc(N2C(=O)/C(=C\N3CCN(c4cccc[nH+]4)CC3)c3ccccc3C2=O)cc1.
What is the InChIKey of (4Z)-2-(4-methoxyphenyl)-4-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methylidene]isoquinoline-1,3-dione?
The InChIKey is CTRXGONFMRMYLM-NKFKGCMQSA-O. The full InChI is InChI=1S/C26H24N4O3/c1-33-20-11-9-19(10-12-20)30-25(31)22-7-3-2-6-21(22)23(26(30)32)18-28-14-16-29(17-15-28)24-8-4-5-13-27-24/h2-13,18H,14-17H2,1H3/p+1/b23-18-.
What are the key properties of (4Z)-2-(4-methoxyphenyl)-4-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methylidene]isoquinoline-1,3-dione?
(4Z)-2-(4-methoxyphenyl)-4-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methylidene]isoquinoline-1,3-dione has a molecular weight of 441.51 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(4-methoxyphenyl)-4-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methylidene]isoquinoline-1,3-dione is sourced from PubChem (CID 2485513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).