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

C24H21N7O3 — CID 11155280

IUPAC3-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxypropanoic acid
SMILESNc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCCC(=O)O)ccc43)cnc2n1
InChIInChI=1S/C24H21N7O3/c25-22-21-23(30-24(26)29-22)27-12-16(28-21)13-31-18-4-2-1-3-14(18)5-6-15-11-17(7-8-19(15)31)34-10-9-20(32)33/h1-8,11-12H,9-10,13H2,(H,32,33)(H4,25,26,27,29,30)
InChIKeyUYSWAPIEBMHQDF-UHFFFAOYSA-N
MW455.48 g/mol
LogP3.26
Rot. Bonds6

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

3-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxypropanoic acid (PubChem CID 11155280) has the molecular formula C24H21N7O3 and a molecular weight of 455.48 g/mol. Its IUPAC name is 3-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxypropanoic acid
PubChem CID11155280
Molecular FormulaC24H21N7O3
Molecular Weight455.48 g/mol
Exact Mass455.17
IUPAC Name3-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxypropanoic acid
SMILESNc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCCC(=O)O)ccc43)cnc2n1
InChIInChI=1S/C24H21N7O3/c25-22-21-23(30-24(26)29-22)27-12-16(28-21)13-31-18-4-2-1-3-14(18)5-6-15-11-17(7-8-19(15)31)34-10-9-20(32)33/h1-8,11-12H,9-10,13H2,(H,32,33)(H4,25,26,27,29,30)
InChIKeyUYSWAPIEBMHQDF-UHFFFAOYSA-N
XLogP3.26
TPSA153.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxypropanoic acid?
The IUPAC name of 3-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxypropanoic acid (CID 11155280) is 3-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxypropanoic acid.
What is the SMILES notation for 3-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxypropanoic acid?
The canonical SMILES for 3-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxypropanoic acid is Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCCC(=O)O)ccc43)cnc2n1.
What is the InChIKey of 3-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxypropanoic acid?
The InChIKey is UYSWAPIEBMHQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O3/c25-22-21-23(30-24(26)29-22)27-12-16(28-21)13-31-18-4-2-1-3-14(18)5-6-15-11-17(7-8-19(15)31)34-10-9-20(32)33/h1-8,11-12H,9-10,13H2,(H,32,33)(H4,25,26,27,29,30).
What are the key properties of 3-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxypropanoic acid?
3-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxypropanoic acid has a molecular weight of 455.48 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxypropanoic acid is sourced from PubChem (CID 11155280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).