5-[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]naphthalene-1-carboxylic acid

C27H24N4O4 — CID 3012018

IUPAC5-[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]naphthalene-1-carboxylic acid
SMILESCCN1c2ncc(CCOc3cccc4c(C(=O)O)cccc34)cc2C(=O)N(C)c2cccnc21
InChIInChI=1S/C27H24N4O4/c1-3-31-24-21(26(32)30(2)22-10-6-13-28-25(22)31)15-17(16-29-24)12-14-35-23-11-5-7-18-19(23)8-4-9-20(18)27(33)34/h4-11,13,15-16H,3,12,14H2,1-2H3,(H,33,34)
InChIKeyRGXWYMLZSKCYEW-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.70
Rot. Bonds6

About 5-[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]naphthalene-1-carboxylic acid

5-[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]naphthalene-1-carboxylic acid (PubChem CID 3012018) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is 5-[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]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name5-[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]naphthalene-1-carboxylic acid
PubChem CID3012018
Molecular FormulaC27H24N4O4
Molecular Weight468.51 g/mol
Exact Mass468.18
IUPAC Name5-[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]naphthalene-1-carboxylic acid
SMILESCCN1c2ncc(CCOc3cccc4c(C(=O)O)cccc34)cc2C(=O)N(C)c2cccnc21
InChIInChI=1S/C27H24N4O4/c1-3-31-24-21(26(32)30(2)22-10-6-13-28-25(22)31)15-17(16-29-24)12-14-35-23-11-5-7-18-19(23)8-4-9-20(18)27(33)34/h4-11,13,15-16H,3,12,14H2,1-2H3,(H,33,34)
InChIKeyRGXWYMLZSKCYEW-UHFFFAOYSA-N
XLogP4.70
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[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]naphthalene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[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]naphthalene-1-carboxylic acid?
The IUPAC name of 5-[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]naphthalene-1-carboxylic acid (CID 3012018) is 5-[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]naphthalene-1-carboxylic acid.
What is the SMILES notation for 5-[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]naphthalene-1-carboxylic acid?
The canonical SMILES for 5-[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]naphthalene-1-carboxylic acid is CCN1c2ncc(CCOc3cccc4c(C(=O)O)cccc34)cc2C(=O)N(C)c2cccnc21.
What is the InChIKey of 5-[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]naphthalene-1-carboxylic acid?
The InChIKey is RGXWYMLZSKCYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4/c1-3-31-24-21(26(32)30(2)22-10-6-13-28-25(22)31)15-17(16-29-24)12-14-35-23-11-5-7-18-19(23)8-4-9-20(18)27(33)34/h4-11,13,15-16H,3,12,14H2,1-2H3,(H,33,34).
What are the key properties of 5-[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]naphthalene-1-carboxylic acid?
5-[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]naphthalene-1-carboxylic acid has a molecular weight of 468.51 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[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]naphthalene-1-carboxylic acid is sourced from PubChem (CID 3012018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).