ethyl (E)-3-hydroxy-2-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyliminomethyl]but-2-enoate

C28H39N3O3 — CID 170458897

IUPACethyl (E)-3-hydroxy-2-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyliminomethyl]but-2-enoate
SMILESCCOC(=O)C(/C=N/CCCCCCCCNc1c2c(nc3ccccc13)CCCC2)=C(\C)O
InChIInChI=1S/C28H39N3O3/c1-3-34-28(33)24(21(2)32)20-29-18-12-6-4-5-7-13-19-30-27-22-14-8-10-16-25(22)31-26-17-11-9-15-23(26)27/h8,10,14,16,20,32H,3-7,9,11-13,15,17-19H2,1-2H3,(H,30,31)/b24-21+,29-20+
InChIKeyQVZIQJHLKDABSO-GRQHAVTCSA-N
MW465.64 g/mol
LogP6.33
Rot. Bonds13

About ethyl (E)-3-hydroxy-2-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyliminomethyl]but-2-enoate

ethyl (E)-3-hydroxy-2-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyliminomethyl]but-2-enoate (PubChem CID 170458897) has the molecular formula C28H39N3O3 and a molecular weight of 465.64 g/mol. Its IUPAC name is ethyl (E)-3-hydroxy-2-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyliminomethyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-hydroxy-2-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyliminomethyl]but-2-enoate
PubChem CID170458897
Molecular FormulaC28H39N3O3
Molecular Weight465.64 g/mol
Exact Mass465.30
IUPAC Nameethyl (E)-3-hydroxy-2-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyliminomethyl]but-2-enoate
SMILESCCOC(=O)C(/C=N/CCCCCCCCNc1c2c(nc3ccccc13)CCCC2)=C(\C)O
InChIInChI=1S/C28H39N3O3/c1-3-34-28(33)24(21(2)32)20-29-18-12-6-4-5-7-13-19-30-27-22-14-8-10-16-25(22)31-26-17-11-9-15-23(26)27/h8,10,14,16,20,32H,3-7,9,11-13,15,17-19H2,1-2H3,(H,30,31)/b24-21+,29-20+
InChIKeyQVZIQJHLKDABSO-GRQHAVTCSA-N
XLogP6.33
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-hydroxy-2-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyliminomethyl]but-2-enoate?
The IUPAC name of ethyl (E)-3-hydroxy-2-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyliminomethyl]but-2-enoate (CID 170458897) is ethyl (E)-3-hydroxy-2-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyliminomethyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-hydroxy-2-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyliminomethyl]but-2-enoate?
The canonical SMILES for ethyl (E)-3-hydroxy-2-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyliminomethyl]but-2-enoate is CCOC(=O)C(/C=N/CCCCCCCCNc1c2c(nc3ccccc13)CCCC2)=C(\C)O.
What is the InChIKey of ethyl (E)-3-hydroxy-2-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyliminomethyl]but-2-enoate?
The InChIKey is QVZIQJHLKDABSO-GRQHAVTCSA-N. The full InChI is InChI=1S/C28H39N3O3/c1-3-34-28(33)24(21(2)32)20-29-18-12-6-4-5-7-13-19-30-27-22-14-8-10-16-25(22)31-26-17-11-9-15-23(26)27/h8,10,14,16,20,32H,3-7,9,11-13,15,17-19H2,1-2H3,(H,30,31)/b24-21+,29-20+.
What are the key properties of ethyl (E)-3-hydroxy-2-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyliminomethyl]but-2-enoate?
ethyl (E)-3-hydroxy-2-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyliminomethyl]but-2-enoate has a molecular weight of 465.64 g/mol, XLogP of 6.33, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-hydroxy-2-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyliminomethyl]but-2-enoate is sourced from PubChem (CID 170458897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).