4-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethylamino]-N-phenylmethoxybutanamide

C25H28N6O4 — CID 123887972

IUPAC4-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethylamino]-N-phenylmethoxybutanamide
SMILESCc1cc2nc3[nH]c(=O)n(CCNCCCC(=O)NOCc4ccccc4)c(=O)c3nc2cc1C
InChIInChI=1S/C25H28N6O4/c1-16-13-19-20(14-17(16)2)28-23-22(27-19)24(33)31(25(34)29-23)12-11-26-10-6-9-21(32)30-35-15-18-7-4-3-5-8-18/h3-5,7-8,13-14,26H,6,9-12,15H2,1-2H3,(H,30,32)(H,28,29,34)
InChIKeyQSUOUTGXWSWUJF-UHFFFAOYSA-N
MW476.54 g/mol
LogP1.87
Rot. Bonds10

About 4-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethylamino]-N-phenylmethoxybutanamide

4-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethylamino]-N-phenylmethoxybutanamide (PubChem CID 123887972) has the molecular formula C25H28N6O4 and a molecular weight of 476.54 g/mol. Its IUPAC name is 4-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethylamino]-N-phenylmethoxybutanamide.

Molecular Properties

Compound Name4-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethylamino]-N-phenylmethoxybutanamide
PubChem CID123887972
Molecular FormulaC25H28N6O4
Molecular Weight476.54 g/mol
Exact Mass476.22
IUPAC Name4-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethylamino]-N-phenylmethoxybutanamide
SMILESCc1cc2nc3[nH]c(=O)n(CCNCCCC(=O)NOCc4ccccc4)c(=O)c3nc2cc1C
InChIInChI=1S/C25H28N6O4/c1-16-13-19-20(14-17(16)2)28-23-22(27-19)24(33)31(25(34)29-23)12-11-26-10-6-9-21(32)30-35-15-18-7-4-3-5-8-18/h3-5,7-8,13-14,26H,6,9-12,15H2,1-2H3,(H,30,32)(H,28,29,34)
InChIKeyQSUOUTGXWSWUJF-UHFFFAOYSA-N
XLogP1.87
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 4-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethylamino]-N-phenylmethoxybutanamide?
The IUPAC name of 4-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethylamino]-N-phenylmethoxybutanamide (CID 123887972) is 4-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethylamino]-N-phenylmethoxybutanamide.
What is the SMILES notation for 4-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethylamino]-N-phenylmethoxybutanamide?
The canonical SMILES for 4-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethylamino]-N-phenylmethoxybutanamide is Cc1cc2nc3[nH]c(=O)n(CCNCCCC(=O)NOCc4ccccc4)c(=O)c3nc2cc1C.
What is the InChIKey of 4-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethylamino]-N-phenylmethoxybutanamide?
The InChIKey is QSUOUTGXWSWUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O4/c1-16-13-19-20(14-17(16)2)28-23-22(27-19)24(33)31(25(34)29-23)12-11-26-10-6-9-21(32)30-35-15-18-7-4-3-5-8-18/h3-5,7-8,13-14,26H,6,9-12,15H2,1-2H3,(H,30,32)(H,28,29,34).
What are the key properties of 4-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethylamino]-N-phenylmethoxybutanamide?
4-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethylamino]-N-phenylmethoxybutanamide has a molecular weight of 476.54 g/mol, XLogP of 1.87, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethylamino]-N-phenylmethoxybutanamide is sourced from PubChem (CID 123887972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).