(E)-N-[[1-[3-[(2-methylquinolin-8-yl)oxymethyl]-2,4-bis[(E)-2-pyridin-4-ylethenyl]phenyl]pyrrol-2-yl]methyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide;trihydrochloride

C51H44Cl3N7O2 — CID 45262275

IUPAC(E)-N-[[1-[3-[(2-methylquinolin-8-yl)oxymethyl]-2,4-bis[(E)-2-pyridin-4-ylethenyl]phenyl]pyrrol-2-yl]methyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide;trihydrochloride
SMILESCc1ccc2cccc(OCc3c(/C=C/c4ccncc4)ccc(-n4cccc4CNC(=O)/C=C/c4ccc(/C=C/c5ccncc5)nc4)c3/C=C/c3ccncc3)c2n1.Cl.Cl.Cl
InChIInChI=1S/C51H41N7O2.3ClH/c1-37-7-13-43-4-2-6-49(51(43)57-37)60-36-47-42(14-8-38-21-27-52-28-22-38)15-19-48(46(47)18-11-40-25-31-54-32-26-40)58-33-3-5-45(58)35-56-50(59)20-12-41-10-17-44(55-34-41)16-9-39-23-29-53-30-24-39;;;/h2-34H,35-36H2,1H3,(H,56,59);3*1H/b14-8+,16-9+,18-11+,20-12+;;;
InChIKeyWWUXNSOAPCQHHX-AUNOBHPGSA-N
MW893.32 g/mol
LogP11.60
Rot. Bonds14

About (E)-N-[[1-[3-[(2-methylquinolin-8-yl)oxymethyl]-2,4-bis[(E)-2-pyridin-4-ylethenyl]phenyl]pyrrol-2-yl]methyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide;trihydrochloride

(E)-N-[[1-[3-[(2-methylquinolin-8-yl)oxymethyl]-2,4-bis[(E)-2-pyridin-4-ylethenyl]phenyl]pyrrol-2-yl]methyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide;trihydrochloride (PubChem CID 45262275) has the molecular formula C51H44Cl3N7O2 and a molecular weight of 893.32 g/mol. Its IUPAC name is (E)-N-[[1-[3-[(2-methylquinolin-8-yl)oxymethyl]-2,4-bis[(E)-2-pyridin-4-ylethenyl]phenyl]pyrrol-2-yl]methyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide;trihydrochloride.

Molecular Properties

Compound Name(E)-N-[[1-[3-[(2-methylquinolin-8-yl)oxymethyl]-2,4-bis[(E)-2-pyridin-4-ylethenyl]phenyl]pyrrol-2-yl]methyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide;trihydrochloride
PubChem CID45262275
Molecular FormulaC51H44Cl3N7O2
Molecular Weight893.32 g/mol
Exact Mass891.26
IUPAC Name(E)-N-[[1-[3-[(2-methylquinolin-8-yl)oxymethyl]-2,4-bis[(E)-2-pyridin-4-ylethenyl]phenyl]pyrrol-2-yl]methyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide;trihydrochloride
SMILESCc1ccc2cccc(OCc3c(/C=C/c4ccncc4)ccc(-n4cccc4CNC(=O)/C=C/c4ccc(/C=C/c5ccncc5)nc4)c3/C=C/c3ccncc3)c2n1.Cl.Cl.Cl
InChIInChI=1S/C51H41N7O2.3ClH/c1-37-7-13-43-4-2-6-49(51(43)57-37)60-36-47-42(14-8-38-21-27-52-28-22-38)15-19-48(46(47)18-11-40-25-31-54-32-26-40)58-33-3-5-45(58)35-56-50(59)20-12-41-10-17-44(55-34-41)16-9-39-23-29-53-30-24-39;;;/h2-34H,35-36H2,1H3,(H,56,59);3*1H/b14-8+,16-9+,18-11+,20-12+;;;
InChIKeyWWUXNSOAPCQHHX-AUNOBHPGSA-N
XLogP11.60
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.32
LogP ≤ 511.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[[1-[3-[(2-methylquinolin-8-yl)oxymethyl]-2,4-bis[(E)-2-pyridin-4-ylethenyl]phenyl]pyrrol-2-yl]methyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide;trihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[1-[3-[(2-methylquinolin-8-yl)oxymethyl]-2,4-bis[(E)-2-pyridin-4-ylethenyl]phenyl]pyrrol-2-yl]methyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide;trihydrochloride?
The IUPAC name of (E)-N-[[1-[3-[(2-methylquinolin-8-yl)oxymethyl]-2,4-bis[(E)-2-pyridin-4-ylethenyl]phenyl]pyrrol-2-yl]methyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide;trihydrochloride (CID 45262275) is (E)-N-[[1-[3-[(2-methylquinolin-8-yl)oxymethyl]-2,4-bis[(E)-2-pyridin-4-ylethenyl]phenyl]pyrrol-2-yl]methyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide;trihydrochloride.
What is the SMILES notation for (E)-N-[[1-[3-[(2-methylquinolin-8-yl)oxymethyl]-2,4-bis[(E)-2-pyridin-4-ylethenyl]phenyl]pyrrol-2-yl]methyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide;trihydrochloride?
The canonical SMILES for (E)-N-[[1-[3-[(2-methylquinolin-8-yl)oxymethyl]-2,4-bis[(E)-2-pyridin-4-ylethenyl]phenyl]pyrrol-2-yl]methyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide;trihydrochloride is Cc1ccc2cccc(OCc3c(/C=C/c4ccncc4)ccc(-n4cccc4CNC(=O)/C=C/c4ccc(/C=C/c5ccncc5)nc4)c3/C=C/c3ccncc3)c2n1.Cl.Cl.Cl.
What is the InChIKey of (E)-N-[[1-[3-[(2-methylquinolin-8-yl)oxymethyl]-2,4-bis[(E)-2-pyridin-4-ylethenyl]phenyl]pyrrol-2-yl]methyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide;trihydrochloride?
The InChIKey is WWUXNSOAPCQHHX-AUNOBHPGSA-N. The full InChI is InChI=1S/C51H41N7O2.3ClH/c1-37-7-13-43-4-2-6-49(51(43)57-37)60-36-47-42(14-8-38-21-27-52-28-22-38)15-19-48(46(47)18-11-40-25-31-54-32-26-40)58-33-3-5-45(58)35-56-50(59)20-12-41-10-17-44(55-34-41)16-9-39-23-29-53-30-24-39;;;/h2-34H,35-36H2,1H3,(H,56,59);3*1H/b14-8+,16-9+,18-11+,20-12+;;;.
What are the key properties of (E)-N-[[1-[3-[(2-methylquinolin-8-yl)oxymethyl]-2,4-bis[(E)-2-pyridin-4-ylethenyl]phenyl]pyrrol-2-yl]methyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide;trihydrochloride?
(E)-N-[[1-[3-[(2-methylquinolin-8-yl)oxymethyl]-2,4-bis[(E)-2-pyridin-4-ylethenyl]phenyl]pyrrol-2-yl]methyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide;trihydrochloride has a molecular weight of 893.32 g/mol, XLogP of 11.60, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[1-[3-[(2-methylquinolin-8-yl)oxymethyl]-2,4-bis[(E)-2-pyridin-4-ylethenyl]phenyl]pyrrol-2-yl]methyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide;trihydrochloride is sourced from PubChem (CID 45262275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).