1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-(hydroxymethyl)quinolin-4-yl]oxycyclobutane-1-carboxylic acid

C28H34N4O10 — CID 22184976

IUPAC1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-(hydroxymethyl)quinolin-4-yl]oxycyclobutane-1-carboxylic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OC3(C(=O)O)CCC3)c3ccc(CO)cc3n2)CC1
InChIInChI=1S/C28H34N4O10/c1-2-41-27(40)32-12-10-31(11-13-32)25(37)19(6-7-23(34)35)30-24(36)21-15-22(42-28(26(38)39)8-3-9-28)18-5-4-17(16-33)14-20(18)29-21/h4-5,14-15,19,33H,2-3,6-13,16H2,1H3,(H,30,36)(H,34,35)(H,38,39)
InChIKeyIYXYCMYYUAHFNT-UHFFFAOYSA-N
MW586.60 g/mol
LogP1.38
Rot. Bonds11

About 1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-(hydroxymethyl)quinolin-4-yl]oxycyclobutane-1-carboxylic acid

1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-(hydroxymethyl)quinolin-4-yl]oxycyclobutane-1-carboxylic acid (PubChem CID 22184976) has the molecular formula C28H34N4O10 and a molecular weight of 586.60 g/mol. Its IUPAC name is 1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-(hydroxymethyl)quinolin-4-yl]oxycyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-(hydroxymethyl)quinolin-4-yl]oxycyclobutane-1-carboxylic acid
PubChem CID22184976
Molecular FormulaC28H34N4O10
Molecular Weight586.60 g/mol
Exact Mass586.23
IUPAC Name1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-(hydroxymethyl)quinolin-4-yl]oxycyclobutane-1-carboxylic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OC3(C(=O)O)CCC3)c3ccc(CO)cc3n2)CC1
InChIInChI=1S/C28H34N4O10/c1-2-41-27(40)32-12-10-31(11-13-32)25(37)19(6-7-23(34)35)30-24(36)21-15-22(42-28(26(38)39)8-3-9-28)18-5-4-17(16-33)14-20(18)29-21/h4-5,14-15,19,33H,2-3,6-13,16H2,1H3,(H,30,36)(H,34,35)(H,38,39)
InChIKeyIYXYCMYYUAHFNT-UHFFFAOYSA-N
XLogP1.38
TPSA195.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.60
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-(hydroxymethyl)quinolin-4-yl]oxycyclobutane-1-carboxylic acid with MolForge

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Related Compounds

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-chloro-6-methoxyquinolin-4-yl]oxycyclobutane-1-carboxylic acid
CID 22185002
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
4-[[4-(1-ethoxycarbonylcyclobutyl)oxy-6-methylsulfanylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 22185058
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
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(1-ethoxy-1-oxobutan-2-yl)oxy-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 22184894
(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
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
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 25175046
4-[[4-[2-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-ethylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 68600475
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[7-ethyl-4-[2-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 68599773

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-(hydroxymethyl)quinolin-4-yl]oxycyclobutane-1-carboxylic acid?
The IUPAC name of 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) is 1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-(hydroxymethyl)quinolin-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]-7-(hydroxymethyl)quinolin-4-yl]oxycyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-(hydroxymethyl)quinolin-4-yl]oxycyclobutane-1-carboxylic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OC3(C(=O)O)CCC3)c3ccc(CO)cc3n2)CC1.
What is the InChIKey of 1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-(hydroxymethyl)quinolin-4-yl]oxycyclobutane-1-carboxylic acid?
The InChIKey is IYXYCMYYUAHFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O10/c1-2-41-27(40)32-12-10-31(11-13-32)25(37)19(6-7-23(34)35)30-24(36)21-15-22(42-28(26(38)39)8-3-9-28)18-5-4-17(16-33)14-20(18)29-21/h4-5,14-15,19,33H,2-3,6-13,16H2,1H3,(H,30,36)(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]-7-(hydroxymethyl)quinolin-4-yl]oxycyclobutane-1-carboxylic acid?
1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-(hydroxymethyl)quinolin-4-yl]oxycyclobutane-1-carboxylic acid has a molecular weight of 586.60 g/mol, XLogP of 1.38, 11 rotatable bonds, 4 hydrogen bond donors, and 9 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]-7-(hydroxymethyl)quinolin-4-yl]oxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 22184976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).