(2R)-2-[2-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-6-yl]oxy]ethyl]piperazine-1,4-dicarboxylic acid

C21H29N3O7 — CID 68990131

IUPAC(2R)-2-[2-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-6-yl]oxy]ethyl]piperazine-1,4-dicarboxylic acid
SMILESCOCCCN1C(=O)CCc2cc(OCC[C@@H]3CN(C(=O)O)CCN3C(=O)O)ccc21
InChIInChI=1S/C21H29N3O7/c1-30-11-2-8-24-18-5-4-17(13-15(18)3-6-19(24)25)31-12-7-16-14-22(20(26)27)9-10-23(16)21(28)29/h4-5,13,16H,2-3,6-12,14H2,1H3,(H,26,27)(H,28,29)/t16-/m1/s1
InChIKeyNJSQLBLQVSTXGY-MRXNPFEDSA-N
MW435.48 g/mol
LogP2.11
Rot. Bonds8

About (2R)-2-[2-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-6-yl]oxy]ethyl]piperazine-1,4-dicarboxylic acid

(2R)-2-[2-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-6-yl]oxy]ethyl]piperazine-1,4-dicarboxylic acid (PubChem CID 68990131) has the molecular formula C21H29N3O7 and a molecular weight of 435.48 g/mol. Its IUPAC name is (2R)-2-[2-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-6-yl]oxy]ethyl]piperazine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name(2R)-2-[2-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-6-yl]oxy]ethyl]piperazine-1,4-dicarboxylic acid
PubChem CID68990131
Molecular FormulaC21H29N3O7
Molecular Weight435.48 g/mol
Exact Mass435.20
IUPAC Name(2R)-2-[2-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-6-yl]oxy]ethyl]piperazine-1,4-dicarboxylic acid
SMILESCOCCCN1C(=O)CCc2cc(OCC[C@@H]3CN(C(=O)O)CCN3C(=O)O)ccc21
InChIInChI=1S/C21H29N3O7/c1-30-11-2-8-24-18-5-4-17(13-15(18)3-6-19(24)25)31-12-7-16-14-22(20(26)27)9-10-23(16)21(28)29/h4-5,13,16H,2-3,6-12,14H2,1H3,(H,26,27)(H,28,29)/t16-/m1/s1
InChIKeyNJSQLBLQVSTXGY-MRXNPFEDSA-N
XLogP2.11
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-2-[2-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-6-yl]oxy]ethyl]piperazine-1,4-dicarboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]ethyl]piperazine-1,4-dicarboxylic acid
CID 68985199
(2R)-2-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethyl]piperazine-1,4-dicarboxylic acid
CID 68990230
(2R)-2-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)oxy]ethyl]piperazine-1,4-dicarboxylic acid
CID 68988915
1-(2-methoxyethyl)-2-oxo-3,4-dihydroquinoline-6-carboxylic acid
CID 102711328
3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylic acid
CID 68501130
1-(4-bromobutyl)-6-methoxy-3,4-dihydroquinolin-2-one
CID 67152877
3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]-4-[4-[4-(2-methylphenoxy)butoxy]phenyl]piperidine-1-carboxylic acid
CID 68501944
6-(2-bromoethoxy)-1-(2-hydroxyethyl)-3,4-dihydroquinolin-2-one
CID 169030898
ethane;3-(6-methoxy-2-oxo-3,4-dihydroquinolin-1-yl)propanoic acid
CID 143541163
1-(3-methoxypropyl)-2-oxo-3H-indole-5-carboxylic acid
CID 102711072
ethane;3-(6-methoxy-2-oxo-3,4-dihydroquinolin-1-yl)propanoic acid;propane
CID 143541157
(2R)-2-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1,4-dicarboxylic acid
CID 68985408

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-6-yl]oxy]ethyl]piperazine-1,4-dicarboxylic acid?
The IUPAC name of (2R)-2-[2-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-6-yl]oxy]ethyl]piperazine-1,4-dicarboxylic acid (CID 68990131) is (2R)-2-[2-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-6-yl]oxy]ethyl]piperazine-1,4-dicarboxylic acid.
What is the SMILES notation for (2R)-2-[2-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-6-yl]oxy]ethyl]piperazine-1,4-dicarboxylic acid?
The canonical SMILES for (2R)-2-[2-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-6-yl]oxy]ethyl]piperazine-1,4-dicarboxylic acid is COCCCN1C(=O)CCc2cc(OCC[C@@H]3CN(C(=O)O)CCN3C(=O)O)ccc21.
What is the InChIKey of (2R)-2-[2-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-6-yl]oxy]ethyl]piperazine-1,4-dicarboxylic acid?
The InChIKey is NJSQLBLQVSTXGY-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H29N3O7/c1-30-11-2-8-24-18-5-4-17(13-15(18)3-6-19(24)25)31-12-7-16-14-22(20(26)27)9-10-23(16)21(28)29/h4-5,13,16H,2-3,6-12,14H2,1H3,(H,26,27)(H,28,29)/t16-/m1/s1.
What are the key properties of (2R)-2-[2-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-6-yl]oxy]ethyl]piperazine-1,4-dicarboxylic acid?
(2R)-2-[2-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-6-yl]oxy]ethyl]piperazine-1,4-dicarboxylic acid has a molecular weight of 435.48 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-6-yl]oxy]ethyl]piperazine-1,4-dicarboxylic acid is sourced from PubChem (CID 68990131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).