(2-aminophenyl) 5-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]pentanoate

C24H21N5O3 — CID 90737095

IUPAC(2-aminophenyl) 5-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]pentanoate
SMILESN#Cc1c(N)nc(OCCCCC(=O)Oc2ccccc2N)c(C#N)c1-c1ccccc1
InChIInChI=1S/C24H21N5O3/c25-14-17-22(16-8-2-1-3-9-16)18(15-26)24(29-23(17)28)31-13-7-6-12-21(30)32-20-11-5-4-10-19(20)27/h1-5,8-11H,6-7,12-13,27H2,(H2,28,29)
InChIKeyDDWQVNFMUXOEFE-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.81
Rot. Bonds8

About (2-aminophenyl) 5-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]pentanoate

(2-aminophenyl) 5-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]pentanoate (PubChem CID 90737095) has the molecular formula C24H21N5O3 and a molecular weight of 427.46 g/mol. Its IUPAC name is (2-aminophenyl) 5-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]pentanoate.

Molecular Properties

Compound Name(2-aminophenyl) 5-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]pentanoate
PubChem CID90737095
Molecular FormulaC24H21N5O3
Molecular Weight427.46 g/mol
Exact Mass427.16
IUPAC Name(2-aminophenyl) 5-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]pentanoate
SMILESN#Cc1c(N)nc(OCCCCC(=O)Oc2ccccc2N)c(C#N)c1-c1ccccc1
InChIInChI=1S/C24H21N5O3/c25-14-17-22(16-8-2-1-3-9-16)18(15-26)24(29-23(17)28)31-13-7-6-12-21(30)32-20-11-5-4-10-19(20)27/h1-5,8-11H,6-7,12-13,27H2,(H2,28,29)
InChIKeyDDWQVNFMUXOEFE-UHFFFAOYSA-N
XLogP3.81
TPSA148.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-aminophenyl) 5-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]pentanoate?
The IUPAC name of (2-aminophenyl) 5-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]pentanoate (CID 90737095) is (2-aminophenyl) 5-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]pentanoate.
What is the SMILES notation for (2-aminophenyl) 5-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]pentanoate?
The canonical SMILES for (2-aminophenyl) 5-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]pentanoate is N#Cc1c(N)nc(OCCCCC(=O)Oc2ccccc2N)c(C#N)c1-c1ccccc1.
What is the InChIKey of (2-aminophenyl) 5-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]pentanoate?
The InChIKey is DDWQVNFMUXOEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3/c25-14-17-22(16-8-2-1-3-9-16)18(15-26)24(29-23(17)28)31-13-7-6-12-21(30)32-20-11-5-4-10-19(20)27/h1-5,8-11H,6-7,12-13,27H2,(H2,28,29).
What are the key properties of (2-aminophenyl) 5-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]pentanoate?
(2-aminophenyl) 5-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]pentanoate has a molecular weight of 427.46 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl) 5-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]pentanoate is sourced from PubChem (CID 90737095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).