1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1,2-di(quinolin-4-yl)hydrazine

C49H55FN6O4 — CID 91067545

IUPAC1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1,2-di(quinolin-4-yl)hydrazine
SMILESC=CCOc1cc(CN2CCC(N(c3ccnc4ccccc34)N(c3ccnc4ccccc34)C3CCN(Cc4ccc(OC)c(OCCF)c4)CC3)CC2)ccc1OC
InChIInChI=1S/C49H55FN6O4/c1-4-30-59-48-32-36(13-15-46(48)57-2)34-53-26-19-38(20-27-53)55(44-17-24-51-42-11-7-5-9-40(42)44)56(45-18-25-52-43-12-8-6-10-41(43)45)39-21-28-54(29-22-39)35-37-14-16-47(58-3)49(33-37)60-31-23-50/h4-18,24-25,32-33,38-39H,1,19-23,26-31,34-35H2,2-3H3
InChIKeyMXGJNXZGKAZINO-UHFFFAOYSA-N
MW811.02 g/mol
LogP9.27
Rot. Bonds17

About 1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1,2-di(quinolin-4-yl)hydrazine

1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1,2-di(quinolin-4-yl)hydrazine (PubChem CID 91067545) has the molecular formula C49H55FN6O4 and a molecular weight of 811.02 g/mol. Its IUPAC name is 1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1,2-di(quinolin-4-yl)hydrazine.

Molecular Properties

Compound Name1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1,2-di(quinolin-4-yl)hydrazine
PubChem CID91067545
Molecular FormulaC49H55FN6O4
Molecular Weight811.02 g/mol
Exact Mass810.43
IUPAC Name1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1,2-di(quinolin-4-yl)hydrazine
SMILESC=CCOc1cc(CN2CCC(N(c3ccnc4ccccc34)N(c3ccnc4ccccc34)C3CCN(Cc4ccc(OC)c(OCCF)c4)CC3)CC2)ccc1OC
InChIInChI=1S/C49H55FN6O4/c1-4-30-59-48-32-36(13-15-46(48)57-2)34-53-26-19-38(20-27-53)55(44-17-24-51-42-11-7-5-9-40(42)44)56(45-18-25-52-43-12-8-6-10-41(43)45)39-21-28-54(29-22-39)35-37-14-16-47(58-3)49(33-37)60-31-23-50/h4-18,24-25,32-33,38-39H,1,19-23,26-31,34-35H2,2-3H3
InChIKeyMXGJNXZGKAZINO-UHFFFAOYSA-N
XLogP9.27
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.02
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-N-(1-methylpiperidin-4-yl)-2-pyridin-3-yl-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine
CID 118613637
N-(4-quinolinyl)-3,4-di-[3-(4-quinolinylamino)-propoxyl]-phenethylamine
CID 44424245
1,2,3-tris-[3-(4-(N-ethyl)-quinoliniumylamino)-propoxy]-benzene
CID 44424251
N-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine;hydrochloride
CID 44529281
1-[2-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[[(6-methoxy-1,5-naphthyridin-4-yl)-methylamino]methyl]piperidin-4-ol;hydrochloride
CID 44536175
2-[1-[[3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline dibromide
CID 52951805
2-[1-[[3-[3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]pyridin-1-ium-4-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline dibromide
CID 52952037
2-[1-[[4-[4-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]pyridin-1-ium-4-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline dibromide
CID 52952041
6,7-dimethoxy-2-[1-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium-4-yl]-3,4-dihydro-1H-isoquinoline dibromide
CID 52952244
1,1'-(((Ethane-1,2-diylbis(oxy))bis(4,1-phenylene))bis(methylene))bis(4-(azepan-1-yl)quinolinium) bromide
CID 129892324
1,1'-(((Ethane-1,2-diylbis(oxy))bis(4,1-phenylene))bis(methylene))bis(4-(methyl(phenyl)amino)quinolinium) bromide
CID 129892341
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine
CID 145969790

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1,2-di(quinolin-4-yl)hydrazine?
The IUPAC name of 1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1,2-di(quinolin-4-yl)hydrazine (CID 91067545) is 1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1,2-di(quinolin-4-yl)hydrazine.
What is the SMILES notation for 1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1,2-di(quinolin-4-yl)hydrazine?
The canonical SMILES for 1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1,2-di(quinolin-4-yl)hydrazine is C=CCOc1cc(CN2CCC(N(c3ccnc4ccccc34)N(c3ccnc4ccccc34)C3CCN(Cc4ccc(OC)c(OCCF)c4)CC3)CC2)ccc1OC.
What is the InChIKey of 1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1,2-di(quinolin-4-yl)hydrazine?
The InChIKey is MXGJNXZGKAZINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H55FN6O4/c1-4-30-59-48-32-36(13-15-46(48)57-2)34-53-26-19-38(20-27-53)55(44-17-24-51-42-11-7-5-9-40(42)44)56(45-18-25-52-43-12-8-6-10-41(43)45)39-21-28-54(29-22-39)35-37-14-16-47(58-3)49(33-37)60-31-23-50/h4-18,24-25,32-33,38-39H,1,19-23,26-31,34-35H2,2-3H3.
What are the key properties of 1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1,2-di(quinolin-4-yl)hydrazine?
1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1,2-di(quinolin-4-yl)hydrazine has a molecular weight of 811.02 g/mol, XLogP of 9.27, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1,2-di(quinolin-4-yl)hydrazine is sourced from PubChem (CID 91067545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).