1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-5-fluoro-6-methylquinolin-4-yl]oxycyclobutane-1-carboxylic acid

C28H33FN4O9 — CID 22185091

IUPAC1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-5-fluoro-6-methylquinolin-4-yl]oxycyclobutane-1-carboxylic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OC3(C(=O)O)CCC3)c3c(F)c(C)ccc3n2)CC1
InChIInChI=1S/C28H33FN4O9/c1-3-41-27(40)33-13-11-32(12-14-33)25(37)18(7-8-21(34)35)31-24(36)19-15-20(42-28(26(38)39)9-4-10-28)22-17(30-19)6-5-16(2)23(22)29/h5-6,15,18H,3-4,7-14H2,1-2H3,(H,31,36)(H,34,35)(H,38,39)
InChIKeyAXBJKLCZALYGQS-UHFFFAOYSA-N
MW588.59 g/mol
LogP2.33
Rot. Bonds10

About 1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-5-fluoro-6-methylquinolin-4-yl]oxycyclobutane-1-carboxylic acid

1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-5-fluoro-6-methylquinolin-4-yl]oxycyclobutane-1-carboxylic acid (PubChem CID 22185091) has the molecular formula C28H33FN4O9 and a molecular weight of 588.59 g/mol. Its IUPAC name is 1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-5-fluoro-6-methylquinolin-4-yl]oxycyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-5-fluoro-6-methylquinolin-4-yl]oxycyclobutane-1-carboxylic acid
PubChem CID22185091
Molecular FormulaC28H33FN4O9
Molecular Weight588.59 g/mol
Exact Mass588.22
IUPAC Name1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-5-fluoro-6-methylquinolin-4-yl]oxycyclobutane-1-carboxylic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OC3(C(=O)O)CCC3)c3c(F)c(C)ccc3n2)CC1
InChIInChI=1S/C28H33FN4O9/c1-3-41-27(40)33-13-11-32(12-14-33)25(37)18(7-8-21(34)35)31-24(36)19-15-20(42-28(26(38)39)9-4-10-28)22-17(30-19)6-5-16(2)23(22)29/h5-6,15,18H,3-4,7-14H2,1-2H3,(H,31,36)(H,34,35)(H,38,39)
InChIKeyAXBJKLCZALYGQS-UHFFFAOYSA-N
XLogP2.33
TPSA175.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.59
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-(hydroxymethyl)quinolin-4-yl]oxycyclobutane-1-carboxylic acid
CID 22184976
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
4-[[4-(1-ethoxycarbonylcyclobutyl)oxy-6-methylsulfanylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 22185058
1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-propoxyquinolin-4-yl]oxycyclobutane-1-carboxylic acid
CID 10211113
1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-(diethylamino)-3-ethoxyquinolin-4-yl]oxycyclobutane-1-carboxylic acid
CID 10190018
4-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-5,6-difluoroquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 68597760
ethyl 4-[2-[[6,7-dichloro-4-(1-ethoxycarbonylcyclobutyl)oxyquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate
CID 22185034
4-[[4-(carboxymethoxy)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 22017501
4-[(5,7-dichloro-4-methoxyquinoline-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 22184982
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(4-methoxycarbonylquinoline-2-carbonyl)amino]-5-oxopentanoic acid
CID 22184822
4-[[4-[(E)-2-carboxyethenyl]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 22185097
(2S)-1-[2-[2-[[(2S)-4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]-2-methylpyrrolidine-2-carboxylic acid
CID 68597825

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-5-fluoro-6-methylquinolin-4-yl]oxycyclobutane-1-carboxylic acid?
The IUPAC name of 1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-5-fluoro-6-methylquinolin-4-yl]oxycyclobutane-1-carboxylic acid (CID 22185091) is 1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-5-fluoro-6-methylquinolin-4-yl]oxycyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-5-fluoro-6-methylquinolin-4-yl]oxycyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-5-fluoro-6-methylquinolin-4-yl]oxycyclobutane-1-carboxylic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OC3(C(=O)O)CCC3)c3c(F)c(C)ccc3n2)CC1.
What is the InChIKey of 1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-5-fluoro-6-methylquinolin-4-yl]oxycyclobutane-1-carboxylic acid?
The InChIKey is AXBJKLCZALYGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O9/c1-3-41-27(40)33-13-11-32(12-14-33)25(37)18(7-8-21(34)35)31-24(36)19-15-20(42-28(26(38)39)9-4-10-28)22-17(30-19)6-5-16(2)23(22)29/h5-6,15,18H,3-4,7-14H2,1-2H3,(H,31,36)(H,34,35)(H,38,39).
What are the key properties of 1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-5-fluoro-6-methylquinolin-4-yl]oxycyclobutane-1-carboxylic acid?
1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-5-fluoro-6-methylquinolin-4-yl]oxycyclobutane-1-carboxylic acid has a molecular weight of 588.59 g/mol, XLogP of 2.33, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-5-fluoro-6-methylquinolin-4-yl]oxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 22185091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).