2-[4-(1-hydroxy-3-oxo-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-2-yl)phenyl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione

C30H26N2O4 — CID 129191076

IUPAC2-[4-(1-hydroxy-3-oxo-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-2-yl)phenyl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c2C(CCC3)C(=O)N1c1ccc(N2C(=O)c3cccc4c3C(CCC4)C2O)cc1
InChIInChI=1S/C30H26N2O4/c33-27-21-9-1-5-17-6-2-10-22(25(17)21)28(34)31(27)19-13-15-20(16-14-19)32-29(35)23-11-3-7-18-8-4-12-24(26(18)23)30(32)36/h1,3,5,7,9,11,13-16,22,24,28,34H,2,4,6,8,10,12H2
InChIKeyBOEHUWBPBKKWNI-UHFFFAOYSA-N
MW478.55 g/mol
LogP4.69
Rot. Bonds2

About 2-[4-(1-hydroxy-3-oxo-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-2-yl)phenyl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione

2-[4-(1-hydroxy-3-oxo-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-2-yl)phenyl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione (PubChem CID 129191076) has the molecular formula C30H26N2O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-[4-(1-hydroxy-3-oxo-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-2-yl)phenyl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[4-(1-hydroxy-3-oxo-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-2-yl)phenyl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione
PubChem CID129191076
Molecular FormulaC30H26N2O4
Molecular Weight478.55 g/mol
Exact Mass478.19
IUPAC Name2-[4-(1-hydroxy-3-oxo-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-2-yl)phenyl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c2C(CCC3)C(=O)N1c1ccc(N2C(=O)c3cccc4c3C(CCC4)C2O)cc1
InChIInChI=1S/C30H26N2O4/c33-27-21-9-1-5-17-6-2-10-22(25(17)21)28(34)31(27)19-13-15-20(16-14-19)32-29(35)23-11-3-7-18-8-4-12-24(26(18)23)30(32)36/h1,3,5,7,9,11,13-16,22,24,28,34H,2,4,6,8,10,12H2
InChIKeyBOEHUWBPBKKWNI-UHFFFAOYSA-N
XLogP4.69
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(1-hydroxy-3-oxo-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-2-yl)phenyl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-hydroxy-3-oxo-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-2-yl)phenyl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[4-(1-hydroxy-3-oxo-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-2-yl)phenyl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione (CID 129191076) is 2-[4-(1-hydroxy-3-oxo-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-2-yl)phenyl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[4-(1-hydroxy-3-oxo-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-2-yl)phenyl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[4-(1-hydroxy-3-oxo-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-2-yl)phenyl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c2C(CCC3)C(=O)N1c1ccc(N2C(=O)c3cccc4c3C(CCC4)C2O)cc1.
What is the InChIKey of 2-[4-(1-hydroxy-3-oxo-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-2-yl)phenyl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is BOEHUWBPBKKWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O4/c33-27-21-9-1-5-17-6-2-10-22(25(17)21)28(34)31(27)19-13-15-20(16-14-19)32-29(35)23-11-3-7-18-8-4-12-24(26(18)23)30(32)36/h1,3,5,7,9,11,13-16,22,24,28,34H,2,4,6,8,10,12H2.
What are the key properties of 2-[4-(1-hydroxy-3-oxo-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-2-yl)phenyl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione?
2-[4-(1-hydroxy-3-oxo-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-2-yl)phenyl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 478.55 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-hydroxy-3-oxo-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-2-yl)phenyl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 129191076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).