3-[[2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]carbamoyl]quinolin-4-yl]oxymethyl]benzoic acid

C27H28N4O7 — CID 10414325

IUPAC3-[[2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]carbamoyl]quinolin-4-yl]oxymethyl]benzoic acid
SMILESCCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(OCc3cccc(C(=O)O)c3)c3ccccc3n2)CC1
InChIInChI=1S/C27H28N4O7/c1-2-37-27(36)31-12-10-30(11-13-31)24(32)16-28-25(33)22-15-23(20-8-3-4-9-21(20)29-22)38-17-18-6-5-7-19(14-18)26(34)35/h3-9,14-15H,2,10-13,16-17H2,1H3,(H,28,33)(H,34,35)
InChIKeyZTPFQYHOIFZSFP-UHFFFAOYSA-N
MW520.54 g/mol
LogP2.54
Rot. Bonds8

About 3-[[2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]carbamoyl]quinolin-4-yl]oxymethyl]benzoic acid

3-[[2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]carbamoyl]quinolin-4-yl]oxymethyl]benzoic acid (PubChem CID 10414325) has the molecular formula C27H28N4O7 and a molecular weight of 520.54 g/mol. Its IUPAC name is 3-[[2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]carbamoyl]quinolin-4-yl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]carbamoyl]quinolin-4-yl]oxymethyl]benzoic acid
PubChem CID10414325
Molecular FormulaC27H28N4O7
Molecular Weight520.54 g/mol
Exact Mass520.20
IUPAC Name3-[[2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]carbamoyl]quinolin-4-yl]oxymethyl]benzoic acid
SMILESCCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(OCc3cccc(C(=O)O)c3)c3ccccc3n2)CC1
InChIInChI=1S/C27H28N4O7/c1-2-37-27(36)31-12-10-30(11-13-31)24(32)16-28-25(33)22-15-23(20-8-3-4-9-21(20)29-22)38-17-18-6-5-7-19(14-18)26(34)35/h3-9,14-15H,2,10-13,16-17H2,1H3,(H,28,33)(H,34,35)
InChIKeyZTPFQYHOIFZSFP-UHFFFAOYSA-N
XLogP2.54
TPSA138.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.54
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]carbamoyl]quinolin-4-yl]oxymethyl]benzoic acid with MolForge

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Related Compounds

2-[2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]carbamoyl]quinolin-4-yl]oxy-2-methylpropanoic acid
CID 22185107
4-methoxy-N-[2-oxo-2-(4-pentanoylpiperazin-1-yl)ethyl]quinoline-2-carboxamide
CID 22184825
4-methoxy-N-[2-oxo-2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethyl]quinoline-2-carboxamide
CID 22184970
ethyl 4-[2-[(4,6-diphenylpyridine-2-carbonyl)amino]acetyl]piperazine-1-carboxylate
CID 46233357
N-[2-[4-(tert-butylcarbamoyl)piperazin-1-yl]-2-oxoethyl]-4-methoxyquinoline-2-carboxamide
CID 22185105
2-[4-[2-[(4-methoxyquinoline-2-carbonyl)amino]acetyl]piperazin-1-yl]acetic acid
CID 22184988
4-[[4-(carboxymethoxy)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 22017501
butyl 4-[2-[[4-[2-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate
CID 68601926
ethyl 4-[2-[(4-methoxyquinoline-2-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoyl]piperazine-1-carboxylate
CID 22185037
2-[2-[[2-[4-(4-formyloxybutyl)piperazin-1-yl]-2-oxoethyl]carbamoyl]quinolin-4-yl]oxyacetic acid
CID 174605178
ethyl 4-[2-[(8-methoxy-4-phenylmethoxyquinoline-2-carbonyl)amino]-5-oxo-5-phenylmethoxypentanoyl]piperazine-1-carboxylate
CID 22017519
ethyl 4-[3-hydroxy-2-[(4-methoxyquinoline-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate
CID 22184871

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]carbamoyl]quinolin-4-yl]oxymethyl]benzoic acid?
The IUPAC name of 3-[[2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]carbamoyl]quinolin-4-yl]oxymethyl]benzoic acid (CID 10414325) is 3-[[2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]carbamoyl]quinolin-4-yl]oxymethyl]benzoic acid.
What is the SMILES notation for 3-[[2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]carbamoyl]quinolin-4-yl]oxymethyl]benzoic acid?
The canonical SMILES for 3-[[2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]carbamoyl]quinolin-4-yl]oxymethyl]benzoic acid is CCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(OCc3cccc(C(=O)O)c3)c3ccccc3n2)CC1.
What is the InChIKey of 3-[[2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]carbamoyl]quinolin-4-yl]oxymethyl]benzoic acid?
The InChIKey is ZTPFQYHOIFZSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O7/c1-2-37-27(36)31-12-10-30(11-13-31)24(32)16-28-25(33)22-15-23(20-8-3-4-9-21(20)29-22)38-17-18-6-5-7-19(14-18)26(34)35/h3-9,14-15H,2,10-13,16-17H2,1H3,(H,28,33)(H,34,35).
What are the key properties of 3-[[2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]carbamoyl]quinolin-4-yl]oxymethyl]benzoic acid?
3-[[2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]carbamoyl]quinolin-4-yl]oxymethyl]benzoic acid has a molecular weight of 520.54 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]carbamoyl]quinolin-4-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 10414325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).