ethyl 4-[2-[(8-methoxy-4-phenylmethoxyquinoline-2-carbonyl)amino]-5-oxo-5-phenylmethoxypentanoyl]piperazine-1-carboxylate

C37H40N4O8 — CID 22017519

IUPACethyl 4-[2-[(8-methoxy-4-phenylmethoxyquinoline-2-carbonyl)amino]-5-oxo-5-phenylmethoxypentanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)OCc2ccccc2)NC(=O)c2cc(OCc3ccccc3)c3cccc(OC)c3n2)CC1
InChIInChI=1S/C37H40N4O8/c1-3-47-37(45)41-21-19-40(20-22-41)36(44)29(17-18-33(42)49-25-27-13-8-5-9-14-27)39-35(43)30-23-32(48-24-26-11-6-4-7-12-26)28-15-10-16-31(46-2)34(28)38-30/h4-16,23,29H,3,17-22,24-25H2,1-2H3,(H,39,43)
InChIKeyUNHIHSPMHQKWCJ-UHFFFAOYSA-N
MW668.75 g/mol
LogP4.75
Rot. Bonds13

About ethyl 4-[2-[(8-methoxy-4-phenylmethoxyquinoline-2-carbonyl)amino]-5-oxo-5-phenylmethoxypentanoyl]piperazine-1-carboxylate

ethyl 4-[2-[(8-methoxy-4-phenylmethoxyquinoline-2-carbonyl)amino]-5-oxo-5-phenylmethoxypentanoyl]piperazine-1-carboxylate (PubChem CID 22017519) has the molecular formula C37H40N4O8 and a molecular weight of 668.75 g/mol. Its IUPAC name is ethyl 4-[2-[(8-methoxy-4-phenylmethoxyquinoline-2-carbonyl)amino]-5-oxo-5-phenylmethoxypentanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(8-methoxy-4-phenylmethoxyquinoline-2-carbonyl)amino]-5-oxo-5-phenylmethoxypentanoyl]piperazine-1-carboxylate
PubChem CID22017519
Molecular FormulaC37H40N4O8
Molecular Weight668.75 g/mol
Exact Mass668.28
IUPAC Nameethyl 4-[2-[(8-methoxy-4-phenylmethoxyquinoline-2-carbonyl)amino]-5-oxo-5-phenylmethoxypentanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)OCc2ccccc2)NC(=O)c2cc(OCc3ccccc3)c3cccc(OC)c3n2)CC1
InChIInChI=1S/C37H40N4O8/c1-3-47-37(45)41-21-19-40(20-22-41)36(44)29(17-18-33(42)49-25-27-13-8-5-9-14-27)39-35(43)30-23-32(48-24-26-11-6-4-7-12-26)28-15-10-16-31(46-2)34(28)38-30/h4-16,23,29H,3,17-22,24-25H2,1-2H3,(H,39,43)
InChIKeyUNHIHSPMHQKWCJ-UHFFFAOYSA-N
XLogP4.75
TPSA136.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.75
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[2-[(8-methoxy-4-phenylmethoxyquinoline-2-carbonyl)amino]-5-oxo-5-phenylmethoxypentanoyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[2-[(4-methoxyquinoline-2-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoyl]piperazine-1-carboxylate
CID 22185037
4-[[4-(carboxymethoxy)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 22017501
ethyl 4-[5-methoxy-5-oxo-2-[[4-(3,4,4-trifluorobut-3-enoxy)quinoline-2-carbonyl]amino]pentanoyl]piperazine-1-carboxylate
CID 22184807
ethyl 4-[3-hydroxy-2-[(4-methoxyquinoline-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate
CID 22184871
ethyl 4-[2-[[4-(1-cyanoethoxy)quinoline-2-carbonyl]amino]-5-methoxy-5-oxopentanoyl]piperazine-1-carboxylate
CID 22185066
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 67460983
(4S)-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxo-4-[(4-phenylmethoxyquinoline-2-carbonyl)amino]pentanoic acid
CID 67066992
methyl 5-(4-carbamoylpiperazin-1-yl)-4-[(4-methoxyquinoline-2-carbonyl)amino]-5-oxopentanoate
CID 22184808
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(4-methoxycarbonylquinoline-2-carbonyl)amino]-5-oxopentanoic acid
CID 22184822
ethyl 4-[2-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]quinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 22184855
ethyl 4-[(2S)-2-[[6-(2-methoxy-2-oxoethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 67461731
ethyl 4-[2-[[1-(3,4-difluorophenyl)-5-(2-oxo-2-phenylmethoxyethoxy)pyrazole-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 66854904

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(8-methoxy-4-phenylmethoxyquinoline-2-carbonyl)amino]-5-oxo-5-phenylmethoxypentanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(8-methoxy-4-phenylmethoxyquinoline-2-carbonyl)amino]-5-oxo-5-phenylmethoxypentanoyl]piperazine-1-carboxylate (CID 22017519) is ethyl 4-[2-[(8-methoxy-4-phenylmethoxyquinoline-2-carbonyl)amino]-5-oxo-5-phenylmethoxypentanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(8-methoxy-4-phenylmethoxyquinoline-2-carbonyl)amino]-5-oxo-5-phenylmethoxypentanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(8-methoxy-4-phenylmethoxyquinoline-2-carbonyl)amino]-5-oxo-5-phenylmethoxypentanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(CCC(=O)OCc2ccccc2)NC(=O)c2cc(OCc3ccccc3)c3cccc(OC)c3n2)CC1.
What is the InChIKey of ethyl 4-[2-[(8-methoxy-4-phenylmethoxyquinoline-2-carbonyl)amino]-5-oxo-5-phenylmethoxypentanoyl]piperazine-1-carboxylate?
The InChIKey is UNHIHSPMHQKWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O8/c1-3-47-37(45)41-21-19-40(20-22-41)36(44)29(17-18-33(42)49-25-27-13-8-5-9-14-27)39-35(43)30-23-32(48-24-26-11-6-4-7-12-26)28-15-10-16-31(46-2)34(28)38-30/h4-16,23,29H,3,17-22,24-25H2,1-2H3,(H,39,43).
What are the key properties of ethyl 4-[2-[(8-methoxy-4-phenylmethoxyquinoline-2-carbonyl)amino]-5-oxo-5-phenylmethoxypentanoyl]piperazine-1-carboxylate?
ethyl 4-[2-[(8-methoxy-4-phenylmethoxyquinoline-2-carbonyl)amino]-5-oxo-5-phenylmethoxypentanoyl]piperazine-1-carboxylate has a molecular weight of 668.75 g/mol, XLogP of 4.75, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(8-methoxy-4-phenylmethoxyquinoline-2-carbonyl)amino]-5-oxo-5-phenylmethoxypentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 22017519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).