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

C49H57FN6O4 — CID 87607661

IUPAC1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-1,2-di(quinolin-4-yl)hydrazine
SMILESCOc1ccc(CN2CCC(N(c3ccnc4ccccc34)N(c3ccnc4ccccc34)C3CCN(Cc4ccc(OC)c(OC(C)C)c4)CC3)CC2)cc1OCCF
InChIInChI=1S/C49H57FN6O4/c1-35(2)60-49-32-37(14-16-47(49)58-4)34-54-28-21-39(22-29-54)56(45-18-25-52-43-12-8-6-10-41(43)45)55(44-17-24-51-42-11-7-5-9-40(42)44)38-19-26-53(27-20-38)33-36-13-15-46(57-3)48(31-36)59-30-23-50/h5-18,24-25,31-32,35,38-39H,19-23,26-30,33-34H2,1-4H3
InChIKeyDSJBPSOLCIBUTH-UHFFFAOYSA-N
MW813.03 g/mol
LogP9.49
Rot. Bonds16

About 1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(4-methoxy-3-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-1,2-di(quinolin-4-yl)hydrazine (PubChem CID 87607661) has the molecular formula C49H57FN6O4 and a molecular weight of 813.03 g/mol. Its IUPAC name is 1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(4-methoxy-3-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-1,2-di(quinolin-4-yl)hydrazine
PubChem CID87607661
Molecular FormulaC49H57FN6O4
Molecular Weight813.03 g/mol
Exact Mass812.44
IUPAC Name1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-1,2-di(quinolin-4-yl)hydrazine
SMILESCOc1ccc(CN2CCC(N(c3ccnc4ccccc34)N(c3ccnc4ccccc34)C3CCN(Cc4ccc(OC)c(OC(C)C)c4)CC3)CC2)cc1OCCF
InChIInChI=1S/C49H57FN6O4/c1-35(2)60-49-32-37(14-16-47(49)58-4)34-54-28-21-39(22-29-54)56(45-18-25-52-43-12-8-6-10-41(43)45)55(44-17-24-51-42-11-7-5-9-40(42)44)38-19-26-53(27-20-38)33-36-13-15-46(57-3)48(31-36)59-30-23-50/h5-18,24-25,31-32,35,38-39H,19-23,26-30,33-34H2,1-4H3
InChIKeyDSJBPSOLCIBUTH-UHFFFAOYSA-N
XLogP9.49
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.03
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(4-methoxy-3-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-1,2-di(quinolin-4-yl)hydrazine (CID 87607661) is 1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(4-methoxy-3-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-1,2-di(quinolin-4-yl)hydrazine is COc1ccc(CN2CCC(N(c3ccnc4ccccc34)N(c3ccnc4ccccc34)C3CCN(Cc4ccc(OC)c(OC(C)C)c4)CC3)CC2)cc1OCCF.
What is the InChIKey of 1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-1,2-di(quinolin-4-yl)hydrazine?
The InChIKey is DSJBPSOLCIBUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57FN6O4/c1-35(2)60-49-32-37(14-16-47(49)58-4)34-54-28-21-39(22-29-54)56(45-18-25-52-43-12-8-6-10-41(43)45)55(44-17-24-51-42-11-7-5-9-40(42)44)38-19-26-53(27-20-38)33-36-13-15-46(57-3)48(31-36)59-30-23-50/h5-18,24-25,31-32,35,38-39H,19-23,26-30,33-34H2,1-4H3.
What are the key properties of 1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(4-methoxy-3-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-1,2-di(quinolin-4-yl)hydrazine has a molecular weight of 813.03 g/mol, XLogP of 9.49, 16 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-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-1,2-di(quinolin-4-yl)hydrazine is sourced from PubChem (CID 87607661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).