1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-di(isoquinolin-1-yl)hydrazine

C46H50ClFN6O2 — CID 68860525

IUPAC1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-di(isoquinolin-1-yl)hydrazine
SMILESCCOc1cc(CN2CCC(N(c3nccc4ccccc34)N(c3nccc4ccccc34)C3CCN(Cc4ccc(Cl)c(OCC)c4)CC3)CC2)ccc1F
InChIInChI=1S/C46H50ClFN6O2/c1-3-55-43-29-33(13-15-41(43)47)31-51-25-19-37(20-26-51)53(45-39-11-7-5-9-35(39)17-23-49-45)54(46-40-12-8-6-10-36(40)18-24-50-46)38-21-27-52(28-22-38)32-34-14-16-42(48)44(30-34)56-4-2/h5-18,23-24,29-30,37-38H,3-4,19-22,25-28,31-32H2,1-2H3
InChIKeyJJEMRJIWWHYBGC-UHFFFAOYSA-N
MW773.40 g/mol
LogP9.93
Rot. Bonds13

About 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-di(isoquinolin-1-yl)hydrazine

1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-di(isoquinolin-1-yl)hydrazine (PubChem CID 68860525) has the molecular formula C46H50ClFN6O2 and a molecular weight of 773.40 g/mol. Its IUPAC name is 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-di(isoquinolin-1-yl)hydrazine.

Molecular Properties

Compound Name1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-di(isoquinolin-1-yl)hydrazine
PubChem CID68860525
Molecular FormulaC46H50ClFN6O2
Molecular Weight773.40 g/mol
Exact Mass772.37
IUPAC Name1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-di(isoquinolin-1-yl)hydrazine
SMILESCCOc1cc(CN2CCC(N(c3nccc4ccccc34)N(c3nccc4ccccc34)C3CCN(Cc4ccc(Cl)c(OCC)c4)CC3)CC2)ccc1F
InChIInChI=1S/C46H50ClFN6O2/c1-3-55-43-29-33(13-15-41(43)47)31-51-25-19-37(20-26-51)53(45-39-11-7-5-9-35(39)17-23-49-45)54(46-40-12-8-6-10-36(40)18-24-50-46)38-21-27-52(28-22-38)32-34-14-16-42(48)44(30-34)56-4-2/h5-18,23-24,29-30,37-38H,3-4,19-22,25-28,31-32H2,1-2H3
InChIKeyJJEMRJIWWHYBGC-UHFFFAOYSA-N
XLogP9.93
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.40
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-di(isoquinolin-1-yl)hydrazine?
The IUPAC name of 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-di(isoquinolin-1-yl)hydrazine (CID 68860525) is 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-di(isoquinolin-1-yl)hydrazine.
What is the SMILES notation for 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-di(isoquinolin-1-yl)hydrazine?
The canonical SMILES for 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-di(isoquinolin-1-yl)hydrazine is CCOc1cc(CN2CCC(N(c3nccc4ccccc34)N(c3nccc4ccccc34)C3CCN(Cc4ccc(Cl)c(OCC)c4)CC3)CC2)ccc1F.
What is the InChIKey of 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-di(isoquinolin-1-yl)hydrazine?
The InChIKey is JJEMRJIWWHYBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50ClFN6O2/c1-3-55-43-29-33(13-15-41(43)47)31-51-25-19-37(20-26-51)53(45-39-11-7-5-9-35(39)17-23-49-45)54(46-40-12-8-6-10-36(40)18-24-50-46)38-21-27-52(28-22-38)32-34-14-16-42(48)44(30-34)56-4-2/h5-18,23-24,29-30,37-38H,3-4,19-22,25-28,31-32H2,1-2H3.
What are the key properties of 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-di(isoquinolin-1-yl)hydrazine?
1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-di(isoquinolin-1-yl)hydrazine has a molecular weight of 773.40 g/mol, XLogP of 9.93, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-di(isoquinolin-1-yl)hydrazine is sourced from PubChem (CID 68860525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).