ethyl 4-[2-[(4-methoxyquinoline-2-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoyl]piperazine-1-carboxylate

C29H32N4O7 — CID 22185037

IUPACethyl 4-[2-[(4-methoxyquinoline-2-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(CC(=O)OCc2ccccc2)NC(=O)c2cc(OC)c3ccccc3n2)CC1
InChIInChI=1S/C29H32N4O7/c1-3-39-29(37)33-15-13-32(14-16-33)28(36)24(18-26(34)40-19-20-9-5-4-6-10-20)31-27(35)23-17-25(38-2)21-11-7-8-12-22(21)30-23/h4-12,17,24H,3,13-16,18-19H2,1-2H3,(H,31,35)
InChIKeyZFSYCJSNVUZZCP-UHFFFAOYSA-N
MW548.60 g/mol
LogP2.78
Rot. Bonds9

About ethyl 4-[2-[(4-methoxyquinoline-2-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoyl]piperazine-1-carboxylate

ethyl 4-[2-[(4-methoxyquinoline-2-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoyl]piperazine-1-carboxylate (PubChem CID 22185037) has the molecular formula C29H32N4O7 and a molecular weight of 548.60 g/mol. Its IUPAC name is ethyl 4-[2-[(4-methoxyquinoline-2-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(4-methoxyquinoline-2-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoyl]piperazine-1-carboxylate
PubChem CID22185037
Molecular FormulaC29H32N4O7
Molecular Weight548.60 g/mol
Exact Mass548.23
IUPAC Nameethyl 4-[2-[(4-methoxyquinoline-2-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(CC(=O)OCc2ccccc2)NC(=O)c2cc(OC)c3ccccc3n2)CC1
InChIInChI=1S/C29H32N4O7/c1-3-39-29(37)33-15-13-32(14-16-33)28(36)24(18-26(34)40-19-20-9-5-4-6-10-20)31-27(35)23-17-25(38-2)21-11-7-8-12-22(21)30-23/h4-12,17,24H,3,13-16,18-19H2,1-2H3,(H,31,35)
InChIKeyZFSYCJSNVUZZCP-UHFFFAOYSA-N
XLogP2.78
TPSA127.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.60
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[2-[(4-methoxyquinoline-2-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[3-hydroxy-2-[(4-methoxyquinoline-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate
CID 22184871
ethyl 4-[2-[(8-methoxy-4-phenylmethoxyquinoline-2-carbonyl)amino]-5-oxo-5-phenylmethoxypentanoyl]piperazine-1-carboxylate
CID 22017519
methyl 5-(4-carbamoylpiperazin-1-yl)-4-[(4-methoxyquinoline-2-carbonyl)amino]-5-oxopentanoate
CID 22184808
4-[[4-(carboxymethoxy)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 22017501
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-[(4-methoxycarbonylquinoline-2-carbonyl)amino]-5-oxopentanoic acid
CID 22184822
ethyl 4-[5-methoxy-5-oxo-2-[[4-(3,4,4-trifluorobut-3-enoxy)quinoline-2-carbonyl]amino]pentanoyl]piperazine-1-carboxylate
CID 22184807
2-[2-[[(2S)-1-(4-butoxycarbonylpiperazin-1-yl)-1-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]quinolin-4-yl]oxyacetic acid
CID 68598931
4-[[4-(carboxymethylcarbamoyl)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 22184784
butyl 4-[(2S)-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]quinoline-2-carbonyl]amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylate
CID 68598991
4-[[4-[(E)-2-carboxyethenyl]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 22185097
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(4-methoxyquinoline-2-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(4-methoxyquinoline-2-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoyl]piperazine-1-carboxylate (CID 22185037) is ethyl 4-[2-[(4-methoxyquinoline-2-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(4-methoxyquinoline-2-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(4-methoxyquinoline-2-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(CC(=O)OCc2ccccc2)NC(=O)c2cc(OC)c3ccccc3n2)CC1.
What is the InChIKey of ethyl 4-[2-[(4-methoxyquinoline-2-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoyl]piperazine-1-carboxylate?
The InChIKey is ZFSYCJSNVUZZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O7/c1-3-39-29(37)33-15-13-32(14-16-33)28(36)24(18-26(34)40-19-20-9-5-4-6-10-20)31-27(35)23-17-25(38-2)21-11-7-8-12-22(21)30-23/h4-12,17,24H,3,13-16,18-19H2,1-2H3,(H,31,35).
What are the key properties of ethyl 4-[2-[(4-methoxyquinoline-2-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoyl]piperazine-1-carboxylate?
ethyl 4-[2-[(4-methoxyquinoline-2-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoyl]piperazine-1-carboxylate has a molecular weight of 548.60 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(4-methoxyquinoline-2-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 22185037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).