4-[(5,7-dichloro-4-methoxyquinoline-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

C23H26Cl2N4O7 — CID 22184982

IUPAC4-[(5,7-dichloro-4-methoxyquinoline-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OC)c3c(Cl)cc(Cl)cc3n2)CC1
InChIInChI=1S/C23H26Cl2N4O7/c1-3-36-23(34)29-8-6-28(7-9-29)22(33)15(4-5-19(30)31)27-21(32)17-12-18(35-2)20-14(25)10-13(24)11-16(20)26-17/h10-12,15H,3-9H2,1-2H3,(H,27,32)(H,30,31)
InChIKeyUIVJHQFZBIUKAO-UHFFFAOYSA-N
MW541.39 g/mol
LogP2.81
Rot. Bonds8

About 4-[(5,7-dichloro-4-methoxyquinoline-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

4-[(5,7-dichloro-4-methoxyquinoline-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 22184982) has the molecular formula C23H26Cl2N4O7 and a molecular weight of 541.39 g/mol. Its IUPAC name is 4-[(5,7-dichloro-4-methoxyquinoline-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[(5,7-dichloro-4-methoxyquinoline-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
PubChem CID22184982
Molecular FormulaC23H26Cl2N4O7
Molecular Weight541.39 g/mol
Exact Mass540.12
IUPAC Name4-[(5,7-dichloro-4-methoxyquinoline-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OC)c3c(Cl)cc(Cl)cc3n2)CC1
InChIInChI=1S/C23H26Cl2N4O7/c1-3-36-23(34)29-8-6-28(7-9-29)22(33)15(4-5-19(30)31)27-21(32)17-12-18(35-2)20-14(25)10-13(24)11-16(20)26-17/h10-12,15H,3-9H2,1-2H3,(H,27,32)(H,30,31)
InChIKeyUIVJHQFZBIUKAO-UHFFFAOYSA-N
XLogP2.81
TPSA138.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.39
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(5,7-dichloro-4-methoxyquinoline-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid with MolForge

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Related Compounds

1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-chloro-6-methoxyquinolin-4-yl]oxycyclobutane-1-carboxylic acid
CID 22185002
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(4-methoxycarbonylquinoline-2-carbonyl)amino]-5-oxopentanoic acid
CID 22184822
4-[[4-(carboxymethoxy)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 22017501
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 67460983
ethyl 4-[3-hydroxy-2-[(4-methoxyquinoline-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate
CID 22184871
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid
CID 67462583
4-[[4-(carboxymethylcarbamoyl)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 22184784
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[2-(4-methoxyphenyl)-6-methylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 67459641
4-[[4-[(E)-2-carboxyethenyl]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 22185097
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methylphenyl)-4-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
CID 66651786
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid
CID 56668079
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(1-methoxyethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 67459372

Frequently Asked Questions

What is the IUPAC name of 4-[(5,7-dichloro-4-methoxyquinoline-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The IUPAC name of 4-[(5,7-dichloro-4-methoxyquinoline-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 22184982) is 4-[(5,7-dichloro-4-methoxyquinoline-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.
What is the SMILES notation for 4-[(5,7-dichloro-4-methoxyquinoline-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The canonical SMILES for 4-[(5,7-dichloro-4-methoxyquinoline-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OC)c3c(Cl)cc(Cl)cc3n2)CC1.
What is the InChIKey of 4-[(5,7-dichloro-4-methoxyquinoline-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The InChIKey is UIVJHQFZBIUKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N4O7/c1-3-36-23(34)29-8-6-28(7-9-29)22(33)15(4-5-19(30)31)27-21(32)17-12-18(35-2)20-14(25)10-13(24)11-16(20)26-17/h10-12,15H,3-9H2,1-2H3,(H,27,32)(H,30,31).
What are the key properties of 4-[(5,7-dichloro-4-methoxyquinoline-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
4-[(5,7-dichloro-4-methoxyquinoline-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 541.39 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,7-dichloro-4-methoxyquinoline-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 22184982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).