ethyl (2S)-3-[4-[(3,5-diamino-2-pyridinyl)amino]phenyl]-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propanoate

C25H31N5O3 — CID 91170052

IUPACethyl (2S)-3-[4-[(3,5-diamino-2-pyridinyl)amino]phenyl]-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(Nc2ncc(N)cc2N)cc1)/N=C1\CC(=O)C12CCCCC2
InChIInChI=1S/C25H31N5O3/c1-2-33-24(32)20(30-21-14-22(31)25(21)10-4-3-5-11-25)12-16-6-8-18(9-7-16)29-23-19(27)13-17(26)15-28-23/h6-9,13,15,20H,2-5,10-12,14,26-27H2,1H3,(H,28,29)/b30-21+/t20-/m0/s1
InChIKeyYFHQVAQKWFBQCY-ZOVXLITRSA-N
MW449.56 g/mol
LogP3.83
Rot. Bonds7

About ethyl (2S)-3-[4-[(3,5-diamino-2-pyridinyl)amino]phenyl]-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propanoate

ethyl (2S)-3-[4-[(3,5-diamino-2-pyridinyl)amino]phenyl]-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propanoate (PubChem CID 91170052) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is ethyl (2S)-3-[4-[(3,5-diamino-2-pyridinyl)amino]phenyl]-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-[4-[(3,5-diamino-2-pyridinyl)amino]phenyl]-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propanoate
PubChem CID91170052
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Nameethyl (2S)-3-[4-[(3,5-diamino-2-pyridinyl)amino]phenyl]-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(Nc2ncc(N)cc2N)cc1)/N=C1\CC(=O)C12CCCCC2
InChIInChI=1S/C25H31N5O3/c1-2-33-24(32)20(30-21-14-22(31)25(21)10-4-3-5-11-25)12-16-6-8-18(9-7-16)29-23-19(27)13-17(26)15-28-23/h6-9,13,15,20H,2-5,10-12,14,26-27H2,1H3,(H,28,29)/b30-21+/t20-/m0/s1
InChIKeyYFHQVAQKWFBQCY-ZOVXLITRSA-N
XLogP3.83
TPSA132.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[4-[(3,5-diamino-2-pyridinyl)amino]phenyl]-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propanoate?
The IUPAC name of ethyl (2S)-3-[4-[(3,5-diamino-2-pyridinyl)amino]phenyl]-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propanoate (CID 91170052) is ethyl (2S)-3-[4-[(3,5-diamino-2-pyridinyl)amino]phenyl]-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propanoate.
What is the SMILES notation for ethyl (2S)-3-[4-[(3,5-diamino-2-pyridinyl)amino]phenyl]-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propanoate?
The canonical SMILES for ethyl (2S)-3-[4-[(3,5-diamino-2-pyridinyl)amino]phenyl]-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propanoate is CCOC(=O)[C@H](Cc1ccc(Nc2ncc(N)cc2N)cc1)/N=C1\CC(=O)C12CCCCC2.
What is the InChIKey of ethyl (2S)-3-[4-[(3,5-diamino-2-pyridinyl)amino]phenyl]-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propanoate?
The InChIKey is YFHQVAQKWFBQCY-ZOVXLITRSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-2-33-24(32)20(30-21-14-22(31)25(21)10-4-3-5-11-25)12-16-6-8-18(9-7-16)29-23-19(27)13-17(26)15-28-23/h6-9,13,15,20H,2-5,10-12,14,26-27H2,1H3,(H,28,29)/b30-21+/t20-/m0/s1.
What are the key properties of ethyl (2S)-3-[4-[(3,5-diamino-2-pyridinyl)amino]phenyl]-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propanoate?
ethyl (2S)-3-[4-[(3,5-diamino-2-pyridinyl)amino]phenyl]-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propanoate has a molecular weight of 449.56 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-[4-[(3,5-diamino-2-pyridinyl)amino]phenyl]-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propanoate is sourced from PubChem (CID 91170052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).