1-(7-chloroquinolin-4-yl)-2-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-1-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-2-quinolin-4-ylhydrazine

C54H57ClF2N6O4 — CID 87607829

IUPAC1-(7-chloroquinolin-4-yl)-2-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-1-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-2-quinolin-4-ylhydrazine
SMILESCCOc1cc(CN2CCC(N(c3ccnc4cc(Cl)ccc34)N(c3ccnc4ccccc34)C3CCN(Cc4ccc(OC(F)F)c(OCC)c4)CC3)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C54H57ClF2N6O4/c1-3-64-52-32-39(14-18-50(52)66-37-38-10-6-5-7-11-38)35-60-30-24-43(25-31-60)63(49-21-27-59-47-34-41(55)16-17-45(47)49)62(48-20-26-58-46-13-9-8-12-44(46)48)42-22-28-61(29-23-42)36-40-15-19-51(67-54(56)57)53(33-40)65-4-2/h5-21,26-27,32-34,42-43,54H,3-4,22-25,28-31,35-37H2,1-2H3
InChIKeyQIUJTXAGOODKLK-UHFFFAOYSA-N
MW927.54 g/mol
LogP11.97
Rot. Bonds18

About 1-(7-chloroquinolin-4-yl)-2-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-1-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-2-quinolin-4-ylhydrazine

1-(7-chloroquinolin-4-yl)-2-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-1-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-2-quinolin-4-ylhydrazine (PubChem CID 87607829) has the molecular formula C54H57ClF2N6O4 and a molecular weight of 927.54 g/mol. Its IUPAC name is 1-(7-chloroquinolin-4-yl)-2-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-1-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-2-quinolin-4-ylhydrazine.

Molecular Properties

Compound Name1-(7-chloroquinolin-4-yl)-2-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-1-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-2-quinolin-4-ylhydrazine
PubChem CID87607829
Molecular FormulaC54H57ClF2N6O4
Molecular Weight927.54 g/mol
Exact Mass926.41
IUPAC Name1-(7-chloroquinolin-4-yl)-2-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-1-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-2-quinolin-4-ylhydrazine
SMILESCCOc1cc(CN2CCC(N(c3ccnc4cc(Cl)ccc34)N(c3ccnc4ccccc34)C3CCN(Cc4ccc(OC(F)F)c(OCC)c4)CC3)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C54H57ClF2N6O4/c1-3-64-52-32-39(14-18-50(52)66-37-38-10-6-5-7-11-38)35-60-30-24-43(25-31-60)63(49-21-27-59-47-34-41(55)16-17-45(47)49)62(48-20-26-58-46-13-9-8-12-44(46)48)42-22-28-61(29-23-42)36-40-15-19-51(67-54(56)57)53(33-40)65-4-2/h5-21,26-27,32-34,42-43,54H,3-4,22-25,28-31,35-37H2,1-2H3
InChIKeyQIUJTXAGOODKLK-UHFFFAOYSA-N
XLogP11.97
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.54
LogP ≤ 511.97
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-(7-chloroquinolin-4-yl)-2-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-1-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-2-quinolin-4-ylhydrazine?
The IUPAC name of 1-(7-chloroquinolin-4-yl)-2-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-1-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-2-quinolin-4-ylhydrazine (CID 87607829) is 1-(7-chloroquinolin-4-yl)-2-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-1-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-2-quinolin-4-ylhydrazine.
What is the SMILES notation for 1-(7-chloroquinolin-4-yl)-2-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-1-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-2-quinolin-4-ylhydrazine?
The canonical SMILES for 1-(7-chloroquinolin-4-yl)-2-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-1-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-2-quinolin-4-ylhydrazine is CCOc1cc(CN2CCC(N(c3ccnc4cc(Cl)ccc34)N(c3ccnc4ccccc34)C3CCN(Cc4ccc(OC(F)F)c(OCC)c4)CC3)CC2)ccc1OCc1ccccc1.
What is the InChIKey of 1-(7-chloroquinolin-4-yl)-2-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-1-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-2-quinolin-4-ylhydrazine?
The InChIKey is QIUJTXAGOODKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H57ClF2N6O4/c1-3-64-52-32-39(14-18-50(52)66-37-38-10-6-5-7-11-38)35-60-30-24-43(25-31-60)63(49-21-27-59-47-34-41(55)16-17-45(47)49)62(48-20-26-58-46-13-9-8-12-44(46)48)42-22-28-61(29-23-42)36-40-15-19-51(67-54(56)57)53(33-40)65-4-2/h5-21,26-27,32-34,42-43,54H,3-4,22-25,28-31,35-37H2,1-2H3.
What are the key properties of 1-(7-chloroquinolin-4-yl)-2-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-1-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-2-quinolin-4-ylhydrazine?
1-(7-chloroquinolin-4-yl)-2-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-1-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-2-quinolin-4-ylhydrazine has a molecular weight of 927.54 g/mol, XLogP of 11.97, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloroquinolin-4-yl)-2-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-1-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-2-quinolin-4-ylhydrazine is sourced from PubChem (CID 87607829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).