7,8-dimethyl-10-[2-[(2-morpholin-4-ylphenyl)methylamino]ethyl]benzo[g]pteridine-2,4-dione

C25H28N6O3 — CID 50907210

IUPAC7,8-dimethyl-10-[2-[(2-morpholin-4-ylphenyl)methylamino]ethyl]benzo[g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCNCc3ccccc3N3CCOCC3)c2cc1C
InChIInChI=1S/C25H28N6O3/c1-16-13-19-21(14-17(16)2)31(23-22(27-19)24(32)29-25(33)28-23)8-7-26-15-18-5-3-4-6-20(18)30-9-11-34-12-10-30/h3-6,13-14,26H,7-12,15H2,1-2H3,(H,29,32,33)
InChIKeyQNTXKPZJPGQDMG-UHFFFAOYSA-N
MW460.54 g/mol
LogP1.83
Rot. Bonds6

About 7,8-dimethyl-10-[2-[(2-morpholin-4-ylphenyl)methylamino]ethyl]benzo[g]pteridine-2,4-dione

7,8-dimethyl-10-[2-[(2-morpholin-4-ylphenyl)methylamino]ethyl]benzo[g]pteridine-2,4-dione (PubChem CID 50907210) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 7,8-dimethyl-10-[2-[(2-morpholin-4-ylphenyl)methylamino]ethyl]benzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name7,8-dimethyl-10-[2-[(2-morpholin-4-ylphenyl)methylamino]ethyl]benzo[g]pteridine-2,4-dione
PubChem CID50907210
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Name7,8-dimethyl-10-[2-[(2-morpholin-4-ylphenyl)methylamino]ethyl]benzo[g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCNCc3ccccc3N3CCOCC3)c2cc1C
InChIInChI=1S/C25H28N6O3/c1-16-13-19-21(14-17(16)2)31(23-22(27-19)24(32)29-25(33)28-23)8-7-26-15-18-5-3-4-6-20(18)30-9-11-34-12-10-30/h3-6,13-14,26H,7-12,15H2,1-2H3,(H,29,32,33)
InChIKeyQNTXKPZJPGQDMG-UHFFFAOYSA-N
XLogP1.83
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-10-[2-[(2-morpholin-4-ylphenyl)methylamino]ethyl]benzo[g]pteridine-2,4-dione?
The IUPAC name of 7,8-dimethyl-10-[2-[(2-morpholin-4-ylphenyl)methylamino]ethyl]benzo[g]pteridine-2,4-dione (CID 50907210) is 7,8-dimethyl-10-[2-[(2-morpholin-4-ylphenyl)methylamino]ethyl]benzo[g]pteridine-2,4-dione.
What is the SMILES notation for 7,8-dimethyl-10-[2-[(2-morpholin-4-ylphenyl)methylamino]ethyl]benzo[g]pteridine-2,4-dione?
The canonical SMILES for 7,8-dimethyl-10-[2-[(2-morpholin-4-ylphenyl)methylamino]ethyl]benzo[g]pteridine-2,4-dione is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCNCc3ccccc3N3CCOCC3)c2cc1C.
What is the InChIKey of 7,8-dimethyl-10-[2-[(2-morpholin-4-ylphenyl)methylamino]ethyl]benzo[g]pteridine-2,4-dione?
The InChIKey is QNTXKPZJPGQDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-16-13-19-21(14-17(16)2)31(23-22(27-19)24(32)29-25(33)28-23)8-7-26-15-18-5-3-4-6-20(18)30-9-11-34-12-10-30/h3-6,13-14,26H,7-12,15H2,1-2H3,(H,29,32,33).
What are the key properties of 7,8-dimethyl-10-[2-[(2-morpholin-4-ylphenyl)methylamino]ethyl]benzo[g]pteridine-2,4-dione?
7,8-dimethyl-10-[2-[(2-morpholin-4-ylphenyl)methylamino]ethyl]benzo[g]pteridine-2,4-dione has a molecular weight of 460.54 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-10-[2-[(2-morpholin-4-ylphenyl)methylamino]ethyl]benzo[g]pteridine-2,4-dione is sourced from PubChem (CID 50907210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).