5-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxypentanoic acid

C26H25N7O3 — CID 11317679

IUPAC5-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxypentanoic acid
SMILESNc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCCCCC(=O)O)ccc43)cnc2n1
InChIInChI=1S/C26H25N7O3/c27-24-23-25(32-26(28)31-24)29-14-18(30-23)15-33-20-6-2-1-5-16(20)8-9-17-13-19(10-11-21(17)33)36-12-4-3-7-22(34)35/h1-2,5-6,8-11,13-14H,3-4,7,12,15H2,(H,34,35)(H4,27,28,29,31,32)
InChIKeyFVANIGOOFXRYPN-UHFFFAOYSA-N
MW483.53 g/mol
LogP4.04
Rot. Bonds8

About 5-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxypentanoic acid

5-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxypentanoic acid (PubChem CID 11317679) has the molecular formula C26H25N7O3 and a molecular weight of 483.53 g/mol. Its IUPAC name is 5-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxypentanoic acid.

Molecular Properties

Compound Name5-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxypentanoic acid
PubChem CID11317679
Molecular FormulaC26H25N7O3
Molecular Weight483.53 g/mol
Exact Mass483.20
IUPAC Name5-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxypentanoic acid
SMILESNc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCCCCC(=O)O)ccc43)cnc2n1
InChIInChI=1S/C26H25N7O3/c27-24-23-25(32-26(28)31-24)29-14-18(30-23)15-33-20-6-2-1-5-16(20)8-9-17-13-19(10-11-21(17)33)36-12-4-3-7-22(34)35/h1-2,5-6,8-11,13-14H,3-4,7,12,15H2,(H,34,35)(H4,27,28,29,31,32)
InChIKeyFVANIGOOFXRYPN-UHFFFAOYSA-N
XLogP4.04
TPSA153.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 54.04
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 5-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxypentanoic acid?
The IUPAC name of 5-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxypentanoic acid (CID 11317679) is 5-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxypentanoic acid.
What is the SMILES notation for 5-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxypentanoic acid?
The canonical SMILES for 5-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxypentanoic acid is Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCCCCC(=O)O)ccc43)cnc2n1.
What is the InChIKey of 5-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxypentanoic acid?
The InChIKey is FVANIGOOFXRYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O3/c27-24-23-25(32-26(28)31-24)29-14-18(30-23)15-33-20-6-2-1-5-16(20)8-9-17-13-19(10-11-21(17)33)36-12-4-3-7-22(34)35/h1-2,5-6,8-11,13-14H,3-4,7,12,15H2,(H,34,35)(H4,27,28,29,31,32).
What are the key properties of 5-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxypentanoic acid?
5-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxypentanoic acid has a molecular weight of 483.53 g/mol, XLogP of 4.04, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxypentanoic acid is sourced from PubChem (CID 11317679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).