methyl 3-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]phenyl]benzoate

C36H45FN4O4 — CID 170962192

IUPACmethyl 3-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]phenyl]benzoate
SMILESCCOc1cccc(F)c1CN1CCN(C(=O)[C@H](N)C2CCN(CCc3ccccc3-c3cccc(C(=O)OC)c3)CC2)CC1
InChIInChI=1S/C36H45FN4O4/c1-3-45-33-13-7-12-32(37)31(33)25-40-20-22-41(23-21-40)35(42)34(38)27-15-18-39(19-16-27)17-14-26-8-4-5-11-30(26)28-9-6-10-29(24-28)36(43)44-2/h4-13,24,27,34H,3,14-23,25,38H2,1-2H3/t34-/m1/s1
InChIKeyWRBPDKASBSTYDE-UUWRZZSWSA-N
MW616.78 g/mol
LogP4.60
Rot. Bonds11

About methyl 3-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]phenyl]benzoate

methyl 3-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]phenyl]benzoate (PubChem CID 170962192) has the molecular formula C36H45FN4O4 and a molecular weight of 616.78 g/mol. Its IUPAC name is methyl 3-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]phenyl]benzoate
PubChem CID170962192
Molecular FormulaC36H45FN4O4
Molecular Weight616.78 g/mol
Exact Mass616.34
IUPAC Namemethyl 3-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]phenyl]benzoate
SMILESCCOc1cccc(F)c1CN1CCN(C(=O)[C@H](N)C2CCN(CCc3ccccc3-c3cccc(C(=O)OC)c3)CC2)CC1
InChIInChI=1S/C36H45FN4O4/c1-3-45-33-13-7-12-32(37)31(33)25-40-20-22-41(23-21-40)35(42)34(38)27-15-18-39(19-16-27)17-14-26-8-4-5-11-30(26)28-9-6-10-29(24-28)36(43)44-2/h4-13,24,27,34H,3,14-23,25,38H2,1-2H3/t34-/m1/s1
InChIKeyWRBPDKASBSTYDE-UUWRZZSWSA-N
XLogP4.60
TPSA88.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.78
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]phenyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]phenyl]benzoate?
The IUPAC name of methyl 3-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]phenyl]benzoate (CID 170962192) is methyl 3-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]phenyl]benzoate.
What is the SMILES notation for methyl 3-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]phenyl]benzoate?
The canonical SMILES for methyl 3-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]phenyl]benzoate is CCOc1cccc(F)c1CN1CCN(C(=O)[C@H](N)C2CCN(CCc3ccccc3-c3cccc(C(=O)OC)c3)CC2)CC1.
What is the InChIKey of methyl 3-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]phenyl]benzoate?
The InChIKey is WRBPDKASBSTYDE-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H45FN4O4/c1-3-45-33-13-7-12-32(37)31(33)25-40-20-22-41(23-21-40)35(42)34(38)27-15-18-39(19-16-27)17-14-26-8-4-5-11-30(26)28-9-6-10-29(24-28)36(43)44-2/h4-13,24,27,34H,3,14-23,25,38H2,1-2H3/t34-/m1/s1.
What are the key properties of methyl 3-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]phenyl]benzoate?
methyl 3-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]phenyl]benzoate has a molecular weight of 616.78 g/mol, XLogP of 4.60, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]phenyl]benzoate is sourced from PubChem (CID 170962192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).