(3E,5E)-3,5-bis[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride

C31H42Cl3N3O3 — CID 127037834

IUPAC(3E,5E)-3,5-bis[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride
SMILESCl.Cl.Cl.O=C1/C(=C/c2ccc(O)c(CN3CCCCC3)c2)CNC/C1=C\c1ccc(O)c(CN2CCCCC2)c1
InChIInChI=1S/C31H39N3O3.3ClH/c35-29-9-7-23(17-27(29)21-33-11-3-1-4-12-33)15-25-19-32-20-26(31(25)37)16-24-8-10-30(36)28(18-24)22-34-13-5-2-6-14-34;;;/h7-10,15-18,32,35-36H,1-6,11-14,19-22H2;3*1H/b25-15+,26-16+;;;
InChIKeyLLFHIERYAQQHPJ-OXBZONAHSA-N
MW611.05 g/mol
LogP5.97
Rot. Bonds6

About (3E,5E)-3,5-bis[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride

(3E,5E)-3,5-bis[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride (PubChem CID 127037834) has the molecular formula C31H42Cl3N3O3 and a molecular weight of 611.05 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride
PubChem CID127037834
Molecular FormulaC31H42Cl3N3O3
Molecular Weight611.05 g/mol
Exact Mass609.23
IUPAC Name(3E,5E)-3,5-bis[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride
SMILESCl.Cl.Cl.O=C1/C(=C/c2ccc(O)c(CN3CCCCC3)c2)CNC/C1=C\c1ccc(O)c(CN2CCCCC2)c1
InChIInChI=1S/C31H39N3O3.3ClH/c35-29-9-7-23(17-27(29)21-33-11-3-1-4-12-33)15-25-19-32-20-26(31(25)37)16-24-8-10-30(36)28(18-24)22-34-13-5-2-6-14-34;;;/h7-10,15-18,32,35-36H,1-6,11-14,19-22H2;3*1H/b25-15+,26-16+;;;
InChIKeyLLFHIERYAQQHPJ-OXBZONAHSA-N
XLogP5.97
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.05
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride?
The IUPAC name of (3E,5E)-3,5-bis[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride (CID 127037834) is (3E,5E)-3,5-bis[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride.
What is the SMILES notation for (3E,5E)-3,5-bis[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride?
The canonical SMILES for (3E,5E)-3,5-bis[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride is Cl.Cl.Cl.O=C1/C(=C/c2ccc(O)c(CN3CCCCC3)c2)CNC/C1=C\c1ccc(O)c(CN2CCCCC2)c1.
What is the InChIKey of (3E,5E)-3,5-bis[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride?
The InChIKey is LLFHIERYAQQHPJ-OXBZONAHSA-N. The full InChI is InChI=1S/C31H39N3O3.3ClH/c35-29-9-7-23(17-27(29)21-33-11-3-1-4-12-33)15-25-19-32-20-26(31(25)37)16-24-8-10-30(36)28(18-24)22-34-13-5-2-6-14-34;;;/h7-10,15-18,32,35-36H,1-6,11-14,19-22H2;3*1H/b25-15+,26-16+;;;.
What are the key properties of (3E,5E)-3,5-bis[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride?
(3E,5E)-3,5-bis[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride has a molecular weight of 611.05 g/mol, XLogP of 5.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride is sourced from PubChem (CID 127037834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).