7-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-2,3-dihydro-1H-indene-4-carboxylic acid

C26H26N4O4 — CID 3010738

IUPAC7-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-2,3-dihydro-1H-indene-4-carboxylic acid
SMILESCCN1c2ncc(CCOc3ccc(C(=O)O)c4c3CCC4)cc2C(=O)N(C)c2cccnc21
InChIInChI=1S/C26H26N4O4/c1-3-30-23-20(25(31)29(2)21-8-5-12-27-24(21)30)14-16(15-28-23)11-13-34-22-10-9-19(26(32)33)17-6-4-7-18(17)22/h5,8-10,12,14-15H,3-4,6-7,11,13H2,1-2H3,(H,32,33)
InChIKeyTXUGBKYTYHTXEV-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.03
Rot. Bonds6

About 7-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-2,3-dihydro-1H-indene-4-carboxylic acid

7-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-2,3-dihydro-1H-indene-4-carboxylic acid (PubChem CID 3010738) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 7-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-2,3-dihydro-1H-indene-4-carboxylic acid.

Molecular Properties

Compound Name7-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-2,3-dihydro-1H-indene-4-carboxylic acid
PubChem CID3010738
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name7-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-2,3-dihydro-1H-indene-4-carboxylic acid
SMILESCCN1c2ncc(CCOc3ccc(C(=O)O)c4c3CCC4)cc2C(=O)N(C)c2cccnc21
InChIInChI=1S/C26H26N4O4/c1-3-30-23-20(25(31)29(2)21-8-5-12-27-24(21)30)14-16(15-28-23)11-13-34-22-10-9-19(26(32)33)17-6-4-7-18(17)22/h5,8-10,12,14-15H,3-4,6-7,11,13H2,1-2H3,(H,32,33)
InChIKeyTXUGBKYTYHTXEV-UHFFFAOYSA-N
XLogP4.03
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-2,3-dihydro-1H-indene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-2,3-dihydro-1H-indene-4-carboxylic acid?
The IUPAC name of 7-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-2,3-dihydro-1H-indene-4-carboxylic acid (CID 3010738) is 7-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-2,3-dihydro-1H-indene-4-carboxylic acid.
What is the SMILES notation for 7-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-2,3-dihydro-1H-indene-4-carboxylic acid?
The canonical SMILES for 7-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-2,3-dihydro-1H-indene-4-carboxylic acid is CCN1c2ncc(CCOc3ccc(C(=O)O)c4c3CCC4)cc2C(=O)N(C)c2cccnc21.
What is the InChIKey of 7-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-2,3-dihydro-1H-indene-4-carboxylic acid?
The InChIKey is TXUGBKYTYHTXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-3-30-23-20(25(31)29(2)21-8-5-12-27-24(21)30)14-16(15-28-23)11-13-34-22-10-9-19(26(32)33)17-6-4-7-18(17)22/h5,8-10,12,14-15H,3-4,6-7,11,13H2,1-2H3,(H,32,33).
What are the key properties of 7-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-2,3-dihydro-1H-indene-4-carboxylic acid?
7-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-2,3-dihydro-1H-indene-4-carboxylic acid has a molecular weight of 458.52 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-2,3-dihydro-1H-indene-4-carboxylic acid is sourced from PubChem (CID 3010738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).