7-[2-(2-hydroxyethoxy)ethylamino]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid

C18H22N2O5 — CID 68938631

IUPAC7-[2-(2-hydroxyethoxy)ethylamino]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
SMILESCC1CCc2cc(NCCOCCO)cc3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C18H22N2O5/c1-11-2-3-12-8-13(19-4-6-25-7-5-21)9-14-16(12)20(11)10-15(17(14)22)18(23)24/h8-11,19,21H,2-7H2,1H3,(H,23,24)
InChIKeyDPTRIAHGXFMLEX-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.63
Rot. Bonds7

About 7-[2-(2-hydroxyethoxy)ethylamino]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid

7-[2-(2-hydroxyethoxy)ethylamino]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid (PubChem CID 68938631) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 7-[2-(2-hydroxyethoxy)ethylamino]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid.

Molecular Properties

Compound Name7-[2-(2-hydroxyethoxy)ethylamino]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
PubChem CID68938631
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name7-[2-(2-hydroxyethoxy)ethylamino]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
SMILESCC1CCc2cc(NCCOCCO)cc3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C18H22N2O5/c1-11-2-3-12-8-13(19-4-6-25-7-5-21)9-14-16(12)20(11)10-15(17(14)22)18(23)24/h8-11,19,21H,2-7H2,1H3,(H,23,24)
InChIKeyDPTRIAHGXFMLEX-UHFFFAOYSA-N
XLogP1.63
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[2-(2-formyloxyethoxy)ethylamino]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 87629462
7-[2-(2-aminoethoxy)ethylamino]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid;formic acid
CID 68941954
1-cyclopropyl-6-[2-(2-hydroxyethoxy)ethylamino]-4-oxoquinoline-3-carboxylic acid
CID 90772389
7-[2-(2-formamidoethoxy)ethylsulfanyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 143226753
1-cyclopropyl-7-(dimethylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-4-oxoquinoline-3-carboxylic acid
CID 68798582
7-chloro-1-cyclopropyl-6-[2-(2-hydroxyethoxy)ethylamino]-4-oxoquinoline-3-carboxylic acid
CID 53376047
7-(2-aminoethylsulfonyl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 68923473
2-(2-aminoethoxy)ethanol;7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-chloro-1-cyclopropyl-6-[2-(2-hydroxyethoxy)ethylamino]-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-7-[2-(2-hydroxyethoxy)ethylamino]-4-oxoquinoline-3-carboxylic acid
CID 158247032
(12R)-7-fluoro-12-methyl-8-(4-methylpiperazin-1-yl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 76964231
8-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
CID 102491904
7-chloro-6-[2-(2-cyanoethoxy)ethylamino]-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
CID 53376683
7-fluoro-12-methyl-4-oxo-N-(2-pyridin-4-ylethyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide;hydrochloride
CID 19065028

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2-hydroxyethoxy)ethylamino]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid?
The IUPAC name of 7-[2-(2-hydroxyethoxy)ethylamino]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid (CID 68938631) is 7-[2-(2-hydroxyethoxy)ethylamino]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid.
What is the SMILES notation for 7-[2-(2-hydroxyethoxy)ethylamino]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid?
The canonical SMILES for 7-[2-(2-hydroxyethoxy)ethylamino]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid is CC1CCc2cc(NCCOCCO)cc3c(=O)c(C(=O)O)cn1c23.
What is the InChIKey of 7-[2-(2-hydroxyethoxy)ethylamino]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid?
The InChIKey is DPTRIAHGXFMLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-11-2-3-12-8-13(19-4-6-25-7-5-21)9-14-16(12)20(11)10-15(17(14)22)18(23)24/h8-11,19,21H,2-7H2,1H3,(H,23,24).
What are the key properties of 7-[2-(2-hydroxyethoxy)ethylamino]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid?
7-[2-(2-hydroxyethoxy)ethylamino]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid has a molecular weight of 346.38 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2-hydroxyethoxy)ethylamino]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid is sourced from PubChem (CID 68938631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).