6-(3-cyclohexylbenzimidazol-5-yl)-2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione

C31H32N4O3 — CID 155806246

IUPAC6-(3-cyclohexylbenzimidazol-5-yl)-2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(-c4ccc5ncn(C6CCCCC6)c5c4)ccc(c23)C(=O)N1CCN1CCOCC1
InChIInChI=1S/C31H32N4O3/c36-30-25-8-4-7-24-23(21-9-12-27-28(19-21)35(20-32-27)22-5-2-1-3-6-22)10-11-26(29(24)25)31(37)34(30)14-13-33-15-17-38-18-16-33/h4,7-12,19-20,22H,1-3,5-6,13-18H2
InChIKeyFTQREAPNIICEFK-UHFFFAOYSA-N
MW508.62 g/mol
LogP5.29
Rot. Bonds5

About 6-(3-cyclohexylbenzimidazol-5-yl)-2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione

6-(3-cyclohexylbenzimidazol-5-yl)-2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 155806246) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is 6-(3-cyclohexylbenzimidazol-5-yl)-2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-(3-cyclohexylbenzimidazol-5-yl)-2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione
PubChem CID155806246
Molecular FormulaC31H32N4O3
Molecular Weight508.62 g/mol
Exact Mass508.25
IUPAC Name6-(3-cyclohexylbenzimidazol-5-yl)-2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(-c4ccc5ncn(C6CCCCC6)c5c4)ccc(c23)C(=O)N1CCN1CCOCC1
InChIInChI=1S/C31H32N4O3/c36-30-25-8-4-7-24-23(21-9-12-27-28(19-21)35(20-32-27)22-5-2-1-3-6-22)10-11-26(29(24)25)31(37)34(30)14-13-33-15-17-38-18-16-33/h4,7-12,19-20,22H,1-3,5-6,13-18H2
InChIKeyFTQREAPNIICEFK-UHFFFAOYSA-N
XLogP5.29
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-cyclohexylbenzimidazol-5-yl)-2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-(3-cyclohexylbenzimidazol-5-yl)-2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione (CID 155806246) is 6-(3-cyclohexylbenzimidazol-5-yl)-2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-(3-cyclohexylbenzimidazol-5-yl)-2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-(3-cyclohexylbenzimidazol-5-yl)-2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(-c4ccc5ncn(C6CCCCC6)c5c4)ccc(c23)C(=O)N1CCN1CCOCC1.
What is the InChIKey of 6-(3-cyclohexylbenzimidazol-5-yl)-2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is FTQREAPNIICEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3/c36-30-25-8-4-7-24-23(21-9-12-27-28(19-21)35(20-32-27)22-5-2-1-3-6-22)10-11-26(29(24)25)31(37)34(30)14-13-33-15-17-38-18-16-33/h4,7-12,19-20,22H,1-3,5-6,13-18H2.
What are the key properties of 6-(3-cyclohexylbenzimidazol-5-yl)-2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione?
6-(3-cyclohexylbenzimidazol-5-yl)-2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 508.62 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyclohexylbenzimidazol-5-yl)-2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 155806246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).