6-(4-morpholin-4-ylcyclohexen-1-yl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione

C32H32N4O4 — CID 130472066

IUPAC6-(4-morpholin-4-ylcyclohexen-1-yl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
SMILESCc1cc2c(cc1N1C(=O)c3cccc4c(C5=CCC(N6CCOCC6)CC5)ccc(c34)C1=O)n(C)c(=O)n2C
InChIInChI=1S/C32H32N4O4/c1-19-17-27-28(34(3)32(39)33(27)2)18-26(19)36-30(37)24-6-4-5-23-22(11-12-25(29(23)24)31(36)38)20-7-9-21(10-8-20)35-13-15-40-16-14-35/h4-7,11-12,17-18,21H,8-10,13-16H2,1-3H3
InChIKeyDHZFOWGXAPISFX-UHFFFAOYSA-N
MW536.63 g/mol
LogP4.41
Rot. Bonds3

About 6-(4-morpholin-4-ylcyclohexen-1-yl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione

6-(4-morpholin-4-ylcyclohexen-1-yl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 130472066) has the molecular formula C32H32N4O4 and a molecular weight of 536.63 g/mol. Its IUPAC name is 6-(4-morpholin-4-ylcyclohexen-1-yl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-(4-morpholin-4-ylcyclohexen-1-yl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
PubChem CID130472066
Molecular FormulaC32H32N4O4
Molecular Weight536.63 g/mol
Exact Mass536.24
IUPAC Name6-(4-morpholin-4-ylcyclohexen-1-yl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
SMILESCc1cc2c(cc1N1C(=O)c3cccc4c(C5=CCC(N6CCOCC6)CC5)ccc(c34)C1=O)n(C)c(=O)n2C
InChIInChI=1S/C32H32N4O4/c1-19-17-27-28(34(3)32(39)33(27)2)18-26(19)36-30(37)24-6-4-5-23-22(11-12-25(29(23)24)31(36)38)20-7-9-21(10-8-20)35-13-15-40-16-14-35/h4-7,11-12,17-18,21H,8-10,13-16H2,1-3H3
InChIKeyDHZFOWGXAPISFX-UHFFFAOYSA-N
XLogP4.41
TPSA76.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(azepan-1-yl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130472264
6-chloro-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130471855
6-(2-cyclopentylethyl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130472091
6-(3-hydroxy-3-methylbutyl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130472090
5-amino-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130472058
6-(azepan-1-yl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130471714
6-morpholin-4-yl-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)benzo[de]isoquinoline-1,3-dione
CID 164793560
2-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130471765
2-(4-methylphenyl)-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
CID 1105075
[(4S)-4-morpholin-4-ylcyclohexen-1-yl]boronic acid
CID 99906007
2-[6-(dimethylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]isoindole-1,3-dione
CID 168516832
1-(1,3-dimethyl-6-morpholin-4-yl-2-oxobenzimidazol-5-yl)-3-(2,6-dimethylphenyl)urea
CID 50792069

Frequently Asked Questions

What is the IUPAC name of 6-(4-morpholin-4-ylcyclohexen-1-yl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-(4-morpholin-4-ylcyclohexen-1-yl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione (CID 130472066) is 6-(4-morpholin-4-ylcyclohexen-1-yl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-(4-morpholin-4-ylcyclohexen-1-yl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-(4-morpholin-4-ylcyclohexen-1-yl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione is Cc1cc2c(cc1N1C(=O)c3cccc4c(C5=CCC(N6CCOCC6)CC5)ccc(c34)C1=O)n(C)c(=O)n2C.
What is the InChIKey of 6-(4-morpholin-4-ylcyclohexen-1-yl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is DHZFOWGXAPISFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O4/c1-19-17-27-28(34(3)32(39)33(27)2)18-26(19)36-30(37)24-6-4-5-23-22(11-12-25(29(23)24)31(36)38)20-7-9-21(10-8-20)35-13-15-40-16-14-35/h4-7,11-12,17-18,21H,8-10,13-16H2,1-3H3.
What are the key properties of 6-(4-morpholin-4-ylcyclohexen-1-yl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?
6-(4-morpholin-4-ylcyclohexen-1-yl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 536.63 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-morpholin-4-ylcyclohexen-1-yl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 130472066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).