(4E)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-morpholin-4-ylphenyl)methylidene]isoquinoline-1,3-dione

C28H24N2O5 — CID 17435536

IUPAC(4E)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-morpholin-4-ylphenyl)methylidene]isoquinoline-1,3-dione
SMILESO=C1/C(=C/c2ccc(N3CCOCC3)cc2)c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C28H24N2O5/c31-27-23-4-2-1-3-22(23)24(15-19-5-8-21(9-6-19)29-11-13-33-14-12-29)28(32)30(27)17-20-7-10-25-26(16-20)35-18-34-25/h1-10,15-16H,11-14,17-18H2/b24-15+
InChIKeyVBGOSYVTYSKGKI-BUVRLJJBSA-N
MW468.51 g/mol
LogP3.98
Rot. Bonds4

About (4E)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-morpholin-4-ylphenyl)methylidene]isoquinoline-1,3-dione

(4E)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-morpholin-4-ylphenyl)methylidene]isoquinoline-1,3-dione (PubChem CID 17435536) has the molecular formula C28H24N2O5 and a molecular weight of 468.51 g/mol. Its IUPAC name is (4E)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-morpholin-4-ylphenyl)methylidene]isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4E)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-morpholin-4-ylphenyl)methylidene]isoquinoline-1,3-dione
PubChem CID17435536
Molecular FormulaC28H24N2O5
Molecular Weight468.51 g/mol
Exact Mass468.17
IUPAC Name(4E)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-morpholin-4-ylphenyl)methylidene]isoquinoline-1,3-dione
SMILESO=C1/C(=C/c2ccc(N3CCOCC3)cc2)c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C28H24N2O5/c31-27-23-4-2-1-3-22(23)24(15-19-5-8-21(9-6-19)29-11-13-33-14-12-29)28(32)30(27)17-20-7-10-25-26(16-20)35-18-34-25/h1-10,15-16H,11-14,17-18H2/b24-15+
InChIKeyVBGOSYVTYSKGKI-BUVRLJJBSA-N
XLogP3.98
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(4Z)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-morpholin-4-ylphenyl)methylidene]isoquinoline-1,3-dione
CID 97289118
2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-morpholin-4-ylphenyl)methylidene]isoquinoline-1,3-dione
CID 40789124
(4E)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione
CID 6212304
(4Z)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(3-ethoxy-2-methoxyphenyl)methylidene]isoquinoline-1,3-dione
CID 94850927
(5Z)-1-benzyl-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2293133
2-(1,3-benzodioxol-5-ylmethyl)-3-iminoisoindol-1-one
CID 175547651
(4Z)-2-(1,3-benzodioxol-5-yl)-4-[(4-morpholin-4-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 9313372
2-(1,3-benzodioxol-5-ylmethyl)benzo[de]isoquinoline-1,3-dione
CID 2853218
1-(1,3-benzodioxol-5-ylmethyl)-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541041
1-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110594318
(5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[(4-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19112830
N-(1,3-benzodioxol-5-ylmethyl)-4-morpholin-4-ylaniline
CID 755929

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-morpholin-4-ylphenyl)methylidene]isoquinoline-1,3-dione?
The IUPAC name of (4E)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-morpholin-4-ylphenyl)methylidene]isoquinoline-1,3-dione (CID 17435536) is (4E)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-morpholin-4-ylphenyl)methylidene]isoquinoline-1,3-dione.
What is the SMILES notation for (4E)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-morpholin-4-ylphenyl)methylidene]isoquinoline-1,3-dione?
The canonical SMILES for (4E)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-morpholin-4-ylphenyl)methylidene]isoquinoline-1,3-dione is O=C1/C(=C/c2ccc(N3CCOCC3)cc2)c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of (4E)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-morpholin-4-ylphenyl)methylidene]isoquinoline-1,3-dione?
The InChIKey is VBGOSYVTYSKGKI-BUVRLJJBSA-N. The full InChI is InChI=1S/C28H24N2O5/c31-27-23-4-2-1-3-22(23)24(15-19-5-8-21(9-6-19)29-11-13-33-14-12-29)28(32)30(27)17-20-7-10-25-26(16-20)35-18-34-25/h1-10,15-16H,11-14,17-18H2/b24-15+.
What are the key properties of (4E)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-morpholin-4-ylphenyl)methylidene]isoquinoline-1,3-dione?
(4E)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-morpholin-4-ylphenyl)methylidene]isoquinoline-1,3-dione has a molecular weight of 468.51 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-morpholin-4-ylphenyl)methylidene]isoquinoline-1,3-dione is sourced from PubChem (CID 17435536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).