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

C30H38N4O10 — CID 10211113

IUPAC1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-propoxyquinolin-4-yl]oxycyclobutane-1-carboxylic acid
SMILESCCCOc1ccc2c(OC3(C(=O)O)CCC3)cc(C(=O)NC(CCC(=O)O)C(=O)N3CCN(C(=O)OCC)CC3)nc2c1
InChIInChI=1S/C30H38N4O10/c1-3-16-43-19-6-7-20-22(17-19)31-23(18-24(20)44-30(28(39)40)10-5-11-30)26(37)32-21(8-9-25(35)36)27(38)33-12-14-34(15-13-33)29(41)42-4-2/h6-7,17-18,21H,3-5,8-16H2,1-2H3,(H,32,37)(H,35,36)(H,39,40)
InChIKeyDBSDZBZLBHKWJI-UHFFFAOYSA-N
MW614.65 g/mol
LogP2.67
Rot. Bonds13

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

1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-propoxyquinolin-4-yl]oxycyclobutane-1-carboxylic acid (PubChem CID 10211113) has the molecular formula C30H38N4O10 and a molecular weight of 614.65 g/mol. Its IUPAC name is 1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-propoxyquinolin-4-yl]oxycyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-propoxyquinolin-4-yl]oxycyclobutane-1-carboxylic acid
PubChem CID10211113
Molecular FormulaC30H38N4O10
Molecular Weight614.65 g/mol
Exact Mass614.26
IUPAC Name1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-propoxyquinolin-4-yl]oxycyclobutane-1-carboxylic acid
SMILESCCCOc1ccc2c(OC3(C(=O)O)CCC3)cc(C(=O)NC(CCC(=O)O)C(=O)N3CCN(C(=O)OCC)CC3)nc2c1
InChIInChI=1S/C30H38N4O10/c1-3-16-43-19-6-7-20-22(17-19)31-23(18-24(20)44-30(28(39)40)10-5-11-30)26(37)32-21(8-9-25(35)36)27(38)33-12-14-34(15-13-33)29(41)42-4-2/h6-7,17-18,21H,3-5,8-16H2,1-2H3,(H,32,37)(H,35,36)(H,39,40)
InChIKeyDBSDZBZLBHKWJI-UHFFFAOYSA-N
XLogP2.67
TPSA184.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.65
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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
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
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
ethyl 4-[2-[[6,7-dichloro-4-(1-ethoxycarbonylcyclobutyl)oxyquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate
CID 22185034
(4S)-4-[(4-butoxy-6-phenylpyridine-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 45270314
(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
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 68599310

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-propoxyquinolin-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-propoxyquinolin-4-yl]oxycyclobutane-1-carboxylic acid (CID 10211113) is 1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-propoxyquinolin-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-propoxyquinolin-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-propoxyquinolin-4-yl]oxycyclobutane-1-carboxylic acid is CCCOc1ccc2c(OC3(C(=O)O)CCC3)cc(C(=O)NC(CCC(=O)O)C(=O)N3CCN(C(=O)OCC)CC3)nc2c1.
What is the InChIKey of 1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-propoxyquinolin-4-yl]oxycyclobutane-1-carboxylic acid?
The InChIKey is DBSDZBZLBHKWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O10/c1-3-16-43-19-6-7-20-22(17-19)31-23(18-24(20)44-30(28(39)40)10-5-11-30)26(37)32-21(8-9-25(35)36)27(38)33-12-14-34(15-13-33)29(41)42-4-2/h6-7,17-18,21H,3-5,8-16H2,1-2H3,(H,32,37)(H,35,36)(H,39,40).
What are the key properties of 1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-propoxyquinolin-4-yl]oxycyclobutane-1-carboxylic acid?
1-[2-[[4-carboxy-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamoyl]-7-propoxyquinolin-4-yl]oxycyclobutane-1-carboxylic acid has a molecular weight of 614.65 g/mol, XLogP of 2.67, 13 rotatable bonds, 3 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-propoxyquinolin-4-yl]oxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 10211113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).