4-[3-carbamoyl-7-chloro-4-(1-ethoxycarbonylcyclobutyl)oxyquinolin-2-yl]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

C29H35ClN4O9 — CID 154306490

IUPAC4-[3-carbamoyl-7-chloro-4-(1-ethoxycarbonylcyclobutyl)oxyquinolin-2-yl]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)c2nc3cc(Cl)ccc3c(OC3(C(=O)OCC)CCC3)c2C(N)=O)CC1
InChIInChI=1S/C29H35ClN4O9/c1-3-41-27(39)29(10-5-11-29)43-24-18-7-6-17(30)16-20(18)32-23(22(24)25(31)37)19(8-9-21(35)36)26(38)33-12-14-34(15-13-33)28(40)42-4-2/h6-7,16,19H,3-5,8-15H2,1-2H3,(H2,31,37)(H,35,36)
InChIKeyUCGKWYBMENMFTE-UHFFFAOYSA-N
MW619.07 g/mol
LogP3.10
Rot. Bonds11

About 4-[3-carbamoyl-7-chloro-4-(1-ethoxycarbonylcyclobutyl)oxyquinolin-2-yl]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

4-[3-carbamoyl-7-chloro-4-(1-ethoxycarbonylcyclobutyl)oxyquinolin-2-yl]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 154306490) has the molecular formula C29H35ClN4O9 and a molecular weight of 619.07 g/mol. Its IUPAC name is 4-[3-carbamoyl-7-chloro-4-(1-ethoxycarbonylcyclobutyl)oxyquinolin-2-yl]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[3-carbamoyl-7-chloro-4-(1-ethoxycarbonylcyclobutyl)oxyquinolin-2-yl]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
PubChem CID154306490
Molecular FormulaC29H35ClN4O9
Molecular Weight619.07 g/mol
Exact Mass618.21
IUPAC Name4-[3-carbamoyl-7-chloro-4-(1-ethoxycarbonylcyclobutyl)oxyquinolin-2-yl]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)c2nc3cc(Cl)ccc3c(OC3(C(=O)OCC)CCC3)c2C(N)=O)CC1
InChIInChI=1S/C29H35ClN4O9/c1-3-41-27(39)29(10-5-11-29)43-24-18-7-6-17(30)16-20(18)32-23(22(24)25(31)37)19(8-9-21(35)36)26(38)33-12-14-34(15-13-33)28(40)42-4-2/h6-7,16,19H,3-5,8-15H2,1-2H3,(H2,31,37)(H,35,36)
InChIKeyUCGKWYBMENMFTE-UHFFFAOYSA-N
XLogP3.10
TPSA178.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.07
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[6-amino-3-carbamoyl-2-[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]quinolin-4-yl]oxycyclobutane-1-carboxylic acid
CID 154244283
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
ethyl 4-[2-[[6,7-dichloro-4-(1-ethoxycarbonylcyclobutyl)oxyquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate
CID 22185034
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-(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
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]-5-fluoro-6-methylquinolin-4-yl]oxycyclobutane-1-carboxylic acid
CID 22185091
(4S)-4-[[1-(2-chlorophenyl)-5-(1-ethoxycarbonylcyclobutyl)oxypyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 66920128
(4S)-4-[[5-(1-ethoxycarbonylcyclobutyl)oxy-1-(2-ethylphenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 66920224
ethyl 1-(2-chloro-7-methylquinolin-4-yl)oxycyclobutane-1-carboxylate
CID 142191918
4-[(5,7-dichloro-4-methoxyquinoline-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 22184982

Frequently Asked Questions

What is the IUPAC name of 4-[3-carbamoyl-7-chloro-4-(1-ethoxycarbonylcyclobutyl)oxyquinolin-2-yl]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The IUPAC name of 4-[3-carbamoyl-7-chloro-4-(1-ethoxycarbonylcyclobutyl)oxyquinolin-2-yl]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 154306490) is 4-[3-carbamoyl-7-chloro-4-(1-ethoxycarbonylcyclobutyl)oxyquinolin-2-yl]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.
What is the SMILES notation for 4-[3-carbamoyl-7-chloro-4-(1-ethoxycarbonylcyclobutyl)oxyquinolin-2-yl]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The canonical SMILES for 4-[3-carbamoyl-7-chloro-4-(1-ethoxycarbonylcyclobutyl)oxyquinolin-2-yl]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)c2nc3cc(Cl)ccc3c(OC3(C(=O)OCC)CCC3)c2C(N)=O)CC1.
What is the InChIKey of 4-[3-carbamoyl-7-chloro-4-(1-ethoxycarbonylcyclobutyl)oxyquinolin-2-yl]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The InChIKey is UCGKWYBMENMFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN4O9/c1-3-41-27(39)29(10-5-11-29)43-24-18-7-6-17(30)16-20(18)32-23(22(24)25(31)37)19(8-9-21(35)36)26(38)33-12-14-34(15-13-33)28(40)42-4-2/h6-7,16,19H,3-5,8-15H2,1-2H3,(H2,31,37)(H,35,36).
What are the key properties of 4-[3-carbamoyl-7-chloro-4-(1-ethoxycarbonylcyclobutyl)oxyquinolin-2-yl]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
4-[3-carbamoyl-7-chloro-4-(1-ethoxycarbonylcyclobutyl)oxyquinolin-2-yl]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 619.07 g/mol, XLogP of 3.10, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-carbamoyl-7-chloro-4-(1-ethoxycarbonylcyclobutyl)oxyquinolin-2-yl]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 154306490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).