6-(3-hydroxy-3-methylbutyl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione

C27H27N3O4 — CID 130472090

IUPAC6-(3-hydroxy-3-methylbutyl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
SMILESCc1cc2c(cc1N1C(=O)c3cccc4c(CCC(C)(C)O)ccc(c34)C1=O)n(C)c(=O)n2C
InChIInChI=1S/C27H27N3O4/c1-15-13-21-22(29(5)26(33)28(21)4)14-20(15)30-24(31)18-8-6-7-17-16(11-12-27(2,3)34)9-10-19(23(17)18)25(30)32/h6-10,13-14,34H,11-12H2,1-5H3
InChIKeyDOJTYGIBZAIKDZ-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.84
Rot. Bonds4

About 6-(3-hydroxy-3-methylbutyl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione

6-(3-hydroxy-3-methylbutyl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 130472090) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 6-(3-hydroxy-3-methylbutyl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-(3-hydroxy-3-methylbutyl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
PubChem CID130472090
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name6-(3-hydroxy-3-methylbutyl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
SMILESCc1cc2c(cc1N1C(=O)c3cccc4c(CCC(C)(C)O)ccc(c34)C1=O)n(C)c(=O)n2C
InChIInChI=1S/C27H27N3O4/c1-15-13-21-22(29(5)26(33)28(21)4)14-20(15)30-24(31)18-8-6-7-17-16(11-12-27(2,3)34)9-10-19(23(17)18)25(30)32/h6-10,13-14,34H,11-12H2,1-5H3
InChIKeyDOJTYGIBZAIKDZ-UHFFFAOYSA-N
XLogP3.84
TPSA84.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(2-cyclopentylethyl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130472091
6-chloro-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130471855
6-(azepan-1-yl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130472264
5-amino-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130472058
6-(4-morpholin-4-ylcyclohexen-1-yl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130472066
2-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130471765
6-(azepan-1-yl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130471714
6-(3-hydroxypropyl)-2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130471889
2-[6-(dimethylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]isoindole-1,3-dione
CID 168516832
6-(2-methoxyethyl)-2-methylbenzo[de]isoquinoline-1,3-dione
CID 143238258
6-methoxy-2-(4-methoxy-2-methylphenyl)benzo[de]isoquinoline-1,3-dione
CID 102445374
6-(dimethylamino)-2-(2,5-dimethylphenyl)benzo[de]isoquinoline-1,3-dione
CID 805605

Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxy-3-methylbutyl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-(3-hydroxy-3-methylbutyl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione (CID 130472090) is 6-(3-hydroxy-3-methylbutyl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-(3-hydroxy-3-methylbutyl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-(3-hydroxy-3-methylbutyl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione is Cc1cc2c(cc1N1C(=O)c3cccc4c(CCC(C)(C)O)ccc(c34)C1=O)n(C)c(=O)n2C.
What is the InChIKey of 6-(3-hydroxy-3-methylbutyl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is DOJTYGIBZAIKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-15-13-21-22(29(5)26(33)28(21)4)14-20(15)30-24(31)18-8-6-7-17-16(11-12-27(2,3)34)9-10-19(23(17)18)25(30)32/h6-10,13-14,34H,11-12H2,1-5H3.
What are the key properties of 6-(3-hydroxy-3-methylbutyl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?
6-(3-hydroxy-3-methylbutyl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 457.53 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxy-3-methylbutyl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 130472090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).