(3E,5E)-3,5-bis[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylidene]piperidin-4-one;pentahydrochloride

C31H46Cl5N5O3 — CID 127037836

IUPAC(3E,5E)-3,5-bis[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylidene]piperidin-4-one;pentahydrochloride
SMILESCN1CCN(Cc2cc(/C=C3\CNC/C(=C\c4ccc(O)c(CN5CCN(C)CC5)c4)C3=O)ccc2O)CC1.Cl.Cl.Cl.Cl.Cl
InChIInChI=1S/C31H41N5O3.5ClH/c1-33-7-11-35(12-8-33)21-27-17-23(3-5-29(27)37)15-25-19-32-20-26(31(25)39)16-24-4-6-30(38)28(18-24)22-36-13-9-34(2)10-14-36;;;;;/h3-6,15-18,32,37-38H,7-14,19-22H2,1-2H3;5*1H/b25-15+,26-16+;;;;;
InChIKeyLGQPILVAUTUBCB-LTKAMHSGSA-N
MW714.01 g/mol
LogP4.34
Rot. Bonds6

About (3E,5E)-3,5-bis[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylidene]piperidin-4-one;pentahydrochloride

(3E,5E)-3,5-bis[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylidene]piperidin-4-one;pentahydrochloride (PubChem CID 127037836) has the molecular formula C31H46Cl5N5O3 and a molecular weight of 714.01 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylidene]piperidin-4-one;pentahydrochloride.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylidene]piperidin-4-one;pentahydrochloride
PubChem CID127037836
Molecular FormulaC31H46Cl5N5O3
Molecular Weight714.01 g/mol
Exact Mass711.20
IUPAC Name(3E,5E)-3,5-bis[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylidene]piperidin-4-one;pentahydrochloride
SMILESCN1CCN(Cc2cc(/C=C3\CNC/C(=C\c4ccc(O)c(CN5CCN(C)CC5)c4)C3=O)ccc2O)CC1.Cl.Cl.Cl.Cl.Cl
InChIInChI=1S/C31H41N5O3.5ClH/c1-33-7-11-35(12-8-33)21-27-17-23(3-5-29(27)37)15-25-19-32-20-26(31(25)39)16-24-4-6-30(38)28(18-24)22-36-13-9-34(2)10-14-36;;;;;/h3-6,15-18,32,37-38H,7-14,19-22H2,1-2H3;5*1H/b25-15+,26-16+;;;;;
InChIKeyLGQPILVAUTUBCB-LTKAMHSGSA-N
XLogP4.34
TPSA82.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.01
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[(4-methylpiperazin-1-yl)methyl]phenyl]methylidene]piperidin-4-one;pentahydrochloride?
The IUPAC name of (3E,5E)-3,5-bis[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylidene]piperidin-4-one;pentahydrochloride (CID 127037836) is (3E,5E)-3,5-bis[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylidene]piperidin-4-one;pentahydrochloride.
What is the SMILES notation for (3E,5E)-3,5-bis[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylidene]piperidin-4-one;pentahydrochloride?
The canonical SMILES for (3E,5E)-3,5-bis[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylidene]piperidin-4-one;pentahydrochloride is CN1CCN(Cc2cc(/C=C3\CNC/C(=C\c4ccc(O)c(CN5CCN(C)CC5)c4)C3=O)ccc2O)CC1.Cl.Cl.Cl.Cl.Cl.
What is the InChIKey of (3E,5E)-3,5-bis[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylidene]piperidin-4-one;pentahydrochloride?
The InChIKey is LGQPILVAUTUBCB-LTKAMHSGSA-N. The full InChI is InChI=1S/C31H41N5O3.5ClH/c1-33-7-11-35(12-8-33)21-27-17-23(3-5-29(27)37)15-25-19-32-20-26(31(25)39)16-24-4-6-30(38)28(18-24)22-36-13-9-34(2)10-14-36;;;;;/h3-6,15-18,32,37-38H,7-14,19-22H2,1-2H3;5*1H/b25-15+,26-16+;;;;;.
What are the key properties of (3E,5E)-3,5-bis[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylidene]piperidin-4-one;pentahydrochloride?
(3E,5E)-3,5-bis[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylidene]piperidin-4-one;pentahydrochloride has a molecular weight of 714.01 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylidene]piperidin-4-one;pentahydrochloride is sourced from PubChem (CID 127037836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).