ethyl 2-(9-amino-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium-4-yl)acetate

C16H19N2O2+ — CID 1390182

IUPACethyl 2-(9-amino-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium-4-yl)acetate
SMILESCCOC(=O)C[n+]1c2c(c(N)c3ccccc31)CCC2
InChIInChI=1S/C16H18N2O2/c1-2-20-15(19)10-18-13-8-4-3-6-11(13)16(17)12-7-5-9-14(12)18/h3-4,6,8,17H,2,5,7,9-10H2,1H3/p+1
InChIKeyRQFIOVVJDCQWCB-UHFFFAOYSA-O
MW271.34 g/mol
LogP1.76
Rot. Bonds3

About ethyl 2-(9-amino-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium-4-yl)acetate

ethyl 2-(9-amino-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium-4-yl)acetate (PubChem CID 1390182) has the molecular formula C16H19N2O2+ and a molecular weight of 271.34 g/mol. Its IUPAC name is ethyl 2-(9-amino-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(9-amino-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium-4-yl)acetate
PubChem CID1390182
Molecular FormulaC16H19N2O2+
Molecular Weight271.34 g/mol
Exact Mass271.14
IUPAC Nameethyl 2-(9-amino-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium-4-yl)acetate
SMILESCCOC(=O)C[n+]1c2c(c(N)c3ccccc31)CCC2
InChIInChI=1S/C16H18N2O2/c1-2-20-15(19)10-18-13-8-4-3-6-11(13)16(17)12-7-5-9-14(12)18/h3-4,6,8,17H,2,5,7,9-10H2,1H3/p+1
InChIKeyRQFIOVVJDCQWCB-UHFFFAOYSA-O
XLogP1.76
TPSA56.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate
CID 3380342
ethyl 2-(2,3-diaminobenzimidazol-1-ium-1-yl)acetate chloride
CID 2858267
ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate;hydrobromide
CID 126959840
methyl 2-(4-amino-2-methylquinolin-1-ium-1-yl)acetate bromide
CID 11278349
ethyl 2-(3H-benzimidazol-1-ium-1-yl)acetate
CID 141464224
ethyl 5-(cyclopropylmethyl)phenanthridin-5-ium-6-carboxylate
CID 68921589
ethyl 2-(1-benzyl-4,5,6,7-tetrahydroindol-3-yl)acetate
CID 100983044
ethyl 2-(5-carbazol-9-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)acetate
CID 101239187
ethyl 2-cyclobutylideneacetate
CID 15724666
ethyl 2-(3,5-dimethyl-1-phenyl-1,2,4-triazol-4-ium-4-yl)acetate
CID 23269832
(2-ethoxy-2-oxoethyl)-diphenylsulfanium
CID 15442561
ethyl 2-(3-propylbenzimidazol-1-ium-1-yl)acetate bromide
CID 14067546

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(9-amino-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium-4-yl)acetate?
The IUPAC name of ethyl 2-(9-amino-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium-4-yl)acetate (CID 1390182) is ethyl 2-(9-amino-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium-4-yl)acetate.
What is the SMILES notation for ethyl 2-(9-amino-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium-4-yl)acetate?
The canonical SMILES for ethyl 2-(9-amino-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium-4-yl)acetate is CCOC(=O)C[n+]1c2c(c(N)c3ccccc31)CCC2.
What is the InChIKey of ethyl 2-(9-amino-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium-4-yl)acetate?
The InChIKey is RQFIOVVJDCQWCB-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18N2O2/c1-2-20-15(19)10-18-13-8-4-3-6-11(13)16(17)12-7-5-9-14(12)18/h3-4,6,8,17H,2,5,7,9-10H2,1H3/p+1.
What are the key properties of ethyl 2-(9-amino-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium-4-yl)acetate?
ethyl 2-(9-amino-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium-4-yl)acetate has a molecular weight of 271.34 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(9-amino-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium-4-yl)acetate is sourced from PubChem (CID 1390182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).