tert-butyl 4-[2-[2-[[1-(4-butoxycarbonylpiperazin-1-yl)-3-fluoro-1-oxopropan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]piperazine-1-carboxylate

C34H47FN6O8 — CID 68598414

IUPACtert-butyl 4-[2-[2-[[1-(4-butoxycarbonylpiperazin-1-yl)-3-fluoro-1-oxopropan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)C(CF)NC(=O)c2cc(OCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c3ccc(C)cc3n2)CC1
InChIInChI=1S/C34H47FN6O8/c1-6-7-18-47-32(45)40-16-12-39(13-17-40)31(44)27(21-35)37-30(43)26-20-28(24-9-8-23(2)19-25(24)36-26)48-22-29(42)38-10-14-41(15-11-38)33(46)49-34(3,4)5/h8-9,19-20,27H,6-7,10-18,21-22H2,1-5H3,(H,37,43)
InChIKeyPECIOLJBZABFFY-UHFFFAOYSA-N
MW686.78 g/mol
LogP3.15
Rot. Bonds10

About tert-butyl 4-[2-[2-[[1-(4-butoxycarbonylpiperazin-1-yl)-3-fluoro-1-oxopropan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]piperazine-1-carboxylate

tert-butyl 4-[2-[2-[[1-(4-butoxycarbonylpiperazin-1-yl)-3-fluoro-1-oxopropan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]piperazine-1-carboxylate (PubChem CID 68598414) has the molecular formula C34H47FN6O8 and a molecular weight of 686.78 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-[[1-(4-butoxycarbonylpiperazin-1-yl)-3-fluoro-1-oxopropan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-[[1-(4-butoxycarbonylpiperazin-1-yl)-3-fluoro-1-oxopropan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]piperazine-1-carboxylate
PubChem CID68598414
Molecular FormulaC34H47FN6O8
Molecular Weight686.78 g/mol
Exact Mass686.34
IUPAC Nametert-butyl 4-[2-[2-[[1-(4-butoxycarbonylpiperazin-1-yl)-3-fluoro-1-oxopropan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)C(CF)NC(=O)c2cc(OCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c3ccc(C)cc3n2)CC1
InChIInChI=1S/C34H47FN6O8/c1-6-7-18-47-32(45)40-16-12-39(13-17-40)31(44)27(21-35)37-30(43)26-20-28(24-9-8-23(2)19-25(24)36-26)48-22-29(42)38-10-14-41(15-11-38)33(46)49-34(3,4)5/h8-9,19-20,27H,6-7,10-18,21-22H2,1-5H3,(H,37,43)
InChIKeyPECIOLJBZABFFY-UHFFFAOYSA-N
XLogP3.15
TPSA150.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.78
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-[[1-(4-butoxycarbonylpiperazin-1-yl)-3-fluoro-1-oxopropan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-[[1-(4-butoxycarbonylpiperazin-1-yl)-3-fluoro-1-oxopropan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]piperazine-1-carboxylate (CID 68598414) is tert-butyl 4-[2-[2-[[1-(4-butoxycarbonylpiperazin-1-yl)-3-fluoro-1-oxopropan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-[[1-(4-butoxycarbonylpiperazin-1-yl)-3-fluoro-1-oxopropan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-[[1-(4-butoxycarbonylpiperazin-1-yl)-3-fluoro-1-oxopropan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)C(CF)NC(=O)c2cc(OCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c3ccc(C)cc3n2)CC1.
What is the InChIKey of tert-butyl 4-[2-[2-[[1-(4-butoxycarbonylpiperazin-1-yl)-3-fluoro-1-oxopropan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]piperazine-1-carboxylate?
The InChIKey is PECIOLJBZABFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47FN6O8/c1-6-7-18-47-32(45)40-16-12-39(13-17-40)31(44)27(21-35)37-30(43)26-20-28(24-9-8-23(2)19-25(24)36-26)48-22-29(42)38-10-14-41(15-11-38)33(46)49-34(3,4)5/h8-9,19-20,27H,6-7,10-18,21-22H2,1-5H3,(H,37,43).
What are the key properties of tert-butyl 4-[2-[2-[[1-(4-butoxycarbonylpiperazin-1-yl)-3-fluoro-1-oxopropan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[2-[[1-(4-butoxycarbonylpiperazin-1-yl)-3-fluoro-1-oxopropan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]piperazine-1-carboxylate has a molecular weight of 686.78 g/mol, XLogP of 3.15, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-[[1-(4-butoxycarbonylpiperazin-1-yl)-3-fluoro-1-oxopropan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 68598414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).