2-(2-morpholin-4-ylethyl)-6-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione

C39H30N4O3 — CID 162640328

IUPAC2-(2-morpholin-4-ylethyl)-6-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(-c4ccc(-c5nc6c7ccccc7c7ccccc7c6[nH]5)cc4)ccc(c23)C(=O)N1CCN1CCOCC1
InChIInChI=1S/C39H30N4O3/c44-38-32-11-5-10-29-26(16-17-33(34(29)32)39(45)43(38)19-18-42-20-22-46-23-21-42)24-12-14-25(15-13-24)37-40-35-30-8-3-1-6-27(30)28-7-2-4-9-31(28)36(35)41-37/h1-17H,18-23H2,(H,40,41)
InChIKeyPULRWLAZJISKKQ-UHFFFAOYSA-N
MW602.69 g/mol
LogP7.28
Rot. Bonds5

About 2-(2-morpholin-4-ylethyl)-6-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione

2-(2-morpholin-4-ylethyl)-6-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 162640328) has the molecular formula C39H30N4O3 and a molecular weight of 602.69 g/mol. Its IUPAC name is 2-(2-morpholin-4-ylethyl)-6-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(2-morpholin-4-ylethyl)-6-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione
PubChem CID162640328
Molecular FormulaC39H30N4O3
Molecular Weight602.69 g/mol
Exact Mass602.23
IUPAC Name2-(2-morpholin-4-ylethyl)-6-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(-c4ccc(-c5nc6c7ccccc7c7ccccc7c6[nH]5)cc4)ccc(c23)C(=O)N1CCN1CCOCC1
InChIInChI=1S/C39H30N4O3/c44-38-32-11-5-10-29-26(16-17-33(34(29)32)39(45)43(38)19-18-42-20-22-46-23-21-42)24-12-14-25(15-13-24)37-40-35-30-8-3-1-6-27(30)28-7-2-4-9-31(28)36(35)41-37/h1-17H,18-23H2,(H,40,41)
InChIKeyPULRWLAZJISKKQ-UHFFFAOYSA-N
XLogP7.28
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.69
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-morpholin-4-ylethyl)-6-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(2-morpholin-4-ylethyl)-6-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione (CID 162640328) is 2-(2-morpholin-4-ylethyl)-6-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(2-morpholin-4-ylethyl)-6-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(2-morpholin-4-ylethyl)-6-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(-c4ccc(-c5nc6c7ccccc7c7ccccc7c6[nH]5)cc4)ccc(c23)C(=O)N1CCN1CCOCC1.
What is the InChIKey of 2-(2-morpholin-4-ylethyl)-6-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is PULRWLAZJISKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30N4O3/c44-38-32-11-5-10-29-26(16-17-33(34(29)32)39(45)43(38)19-18-42-20-22-46-23-21-42)24-12-14-25(15-13-24)37-40-35-30-8-3-1-6-27(30)28-7-2-4-9-31(28)36(35)41-37/h1-17H,18-23H2,(H,40,41).
What are the key properties of 2-(2-morpholin-4-ylethyl)-6-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione?
2-(2-morpholin-4-ylethyl)-6-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 602.69 g/mol, XLogP of 7.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-morpholin-4-ylethyl)-6-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 162640328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).