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

C29H38Cl3N3O3 — CID 127037833

IUPAC(3E,5E)-3,5-bis[[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride
SMILESCl.Cl.Cl.O=C1/C(=C/c2ccc(O)c(CN3CCCC3)c2)CNC/C1=C\c1ccc(O)c(CN2CCCC2)c1
InChIInChI=1S/C29H35N3O3.3ClH/c33-27-7-5-21(15-25(27)19-31-9-1-2-10-31)13-23-17-30-18-24(29(23)35)14-22-6-8-28(34)26(16-22)20-32-11-3-4-12-32;;;/h5-8,13-16,30,33-34H,1-4,9-12,17-20H2;3*1H/b23-13+,24-14+;;;
InChIKeyRUTWGIHSQOWISC-IRGXHNTLSA-N
MW583.00 g/mol
LogP5.19
Rot. Bonds6

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

(3E,5E)-3,5-bis[[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride (PubChem CID 127037833) has the molecular formula C29H38Cl3N3O3 and a molecular weight of 583.00 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride
PubChem CID127037833
Molecular FormulaC29H38Cl3N3O3
Molecular Weight583.00 g/mol
Exact Mass581.20
IUPAC Name(3E,5E)-3,5-bis[[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride
SMILESCl.Cl.Cl.O=C1/C(=C/c2ccc(O)c(CN3CCCC3)c2)CNC/C1=C\c1ccc(O)c(CN2CCCC2)c1
InChIInChI=1S/C29H35N3O3.3ClH/c33-27-7-5-21(15-25(27)19-31-9-1-2-10-31)13-23-17-30-18-24(29(23)35)14-22-6-8-28(34)26(16-22)20-32-11-3-4-12-32;;;/h5-8,13-16,30,33-34H,1-4,9-12,17-20H2;3*1H/b23-13+,24-14+;;;
InChIKeyRUTWGIHSQOWISC-IRGXHNTLSA-N
XLogP5.19
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.00
LogP ≤ 55.19
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-(pyrrolidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride?
The IUPAC name of (3E,5E)-3,5-bis[[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride (CID 127037833) is (3E,5E)-3,5-bis[[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride.
What is the SMILES notation for (3E,5E)-3,5-bis[[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride?
The canonical SMILES for (3E,5E)-3,5-bis[[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride is Cl.Cl.Cl.O=C1/C(=C/c2ccc(O)c(CN3CCCC3)c2)CNC/C1=C\c1ccc(O)c(CN2CCCC2)c1.
What is the InChIKey of (3E,5E)-3,5-bis[[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride?
The InChIKey is RUTWGIHSQOWISC-IRGXHNTLSA-N. The full InChI is InChI=1S/C29H35N3O3.3ClH/c33-27-7-5-21(15-25(27)19-31-9-1-2-10-31)13-23-17-30-18-24(29(23)35)14-22-6-8-28(34)26(16-22)20-32-11-3-4-12-32;;;/h5-8,13-16,30,33-34H,1-4,9-12,17-20H2;3*1H/b23-13+,24-14+;;;.
What are the key properties of (3E,5E)-3,5-bis[[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride?
(3E,5E)-3,5-bis[[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride has a molecular weight of 583.00 g/mol, XLogP of 5.19, 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-(pyrrolidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride is sourced from PubChem (CID 127037833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).