4-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxybutanoic acid

C25H23N7O3 — CID 11442756

IUPAC4-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxybutanoic acid
SMILESNc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCCCC(=O)O)ccc43)cnc2n1
InChIInChI=1S/C25H23N7O3/c26-23-22-24(31-25(27)30-23)28-13-17(29-22)14-32-19-5-2-1-4-15(19)7-8-16-12-18(9-10-20(16)32)35-11-3-6-21(33)34/h1-2,4-5,7-10,12-13H,3,6,11,14H2,(H,33,34)(H4,26,27,28,30,31)
InChIKeyORMJWSHZQMNLEH-UHFFFAOYSA-N
MW469.51 g/mol
LogP3.65
Rot. Bonds7

About 4-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxybutanoic acid

4-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxybutanoic acid (PubChem CID 11442756) has the molecular formula C25H23N7O3 and a molecular weight of 469.51 g/mol. Its IUPAC name is 4-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxybutanoic acid
PubChem CID11442756
Molecular FormulaC25H23N7O3
Molecular Weight469.51 g/mol
Exact Mass469.19
IUPAC Name4-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxybutanoic acid
SMILESNc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCCCC(=O)O)ccc43)cnc2n1
InChIInChI=1S/C25H23N7O3/c26-23-22-24(31-25(27)30-23)28-13-17(29-22)14-32-19-5-2-1-4-15(19)7-8-16-12-18(9-10-20(16)32)35-11-3-6-21(33)34/h1-2,4-5,7-10,12-13H,3,6,11,14H2,(H,33,34)(H4,26,27,28,30,31)
InChIKeyORMJWSHZQMNLEH-UHFFFAOYSA-N
XLogP3.65
TPSA153.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxybutanoic acid?
The IUPAC name of 4-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxybutanoic acid (CID 11442756) is 4-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxybutanoic acid.
What is the SMILES notation for 4-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxybutanoic acid?
The canonical SMILES for 4-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxybutanoic acid is Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCCCC(=O)O)ccc43)cnc2n1.
What is the InChIKey of 4-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxybutanoic acid?
The InChIKey is ORMJWSHZQMNLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O3/c26-23-22-24(31-25(27)30-23)28-13-17(29-22)14-32-19-5-2-1-4-15(19)7-8-16-12-18(9-10-20(16)32)35-11-3-6-21(33)34/h1-2,4-5,7-10,12-13H,3,6,11,14H2,(H,33,34)(H4,26,27,28,30,31).
What are the key properties of 4-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxybutanoic acid?
4-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxybutanoic acid has a molecular weight of 469.51 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxybutanoic acid is sourced from PubChem (CID 11442756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).