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

C28H24N2O5 — CID 40789124

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-morpholin-4-ylphenyl)methylidene]isoquinoline-1,3-dione
SMILESO=C1C(=Cc2ccc(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
InChIKeyVBGOSYVTYSKGKI-UHFFFAOYSA-N
MW468.51 g/mol
LogP3.98
Rot. Bonds4

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

2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-morpholin-4-ylphenyl)methylidene]isoquinoline-1,3-dione (PubChem CID 40789124) has the molecular formula C28H24N2O5 and a molecular weight of 468.51 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-morpholin-4-ylphenyl)methylidene]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-morpholin-4-ylphenyl)methylidene]isoquinoline-1,3-dione
PubChem CID40789124
Molecular FormulaC28H24N2O5
Molecular Weight468.51 g/mol
Exact Mass468.17
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-morpholin-4-ylphenyl)methylidene]isoquinoline-1,3-dione
SMILESO=C1C(=Cc2ccc(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
InChIKeyVBGOSYVTYSKGKI-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-morpholin-4-ylphenyl)methylidene]isoquinoline-1,3-dione?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-morpholin-4-ylphenyl)methylidene]isoquinoline-1,3-dione (CID 40789124) is 2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-morpholin-4-ylphenyl)methylidene]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-morpholin-4-ylphenyl)methylidene]isoquinoline-1,3-dione?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-morpholin-4-ylphenyl)methylidene]isoquinoline-1,3-dione is O=C1C(=Cc2ccc(N3CCOCC3)cc2)c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-morpholin-4-ylphenyl)methylidene]isoquinoline-1,3-dione?
The InChIKey is VBGOSYVTYSKGKI-UHFFFAOYSA-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.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-morpholin-4-ylphenyl)methylidene]isoquinoline-1,3-dione?
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 2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-morpholin-4-ylphenyl)methylidene]isoquinoline-1,3-dione is sourced from PubChem (CID 40789124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).