2-[4-[4-[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]phenyl]phenyl]acetic acid

C30H28N4O4 — CID 3012308

IUPAC2-[4-[4-[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]phenyl]phenyl]acetic acid
SMILESCCN1c2ncc(CCOc3ccc(-c4ccc(CC(=O)O)cc4)cc3)cc2C(=O)N(C)c2cccnc21
InChIInChI=1S/C30H28N4O4/c1-3-34-28-25(30(37)33(2)26-5-4-15-31-29(26)34)17-21(19-32-28)14-16-38-24-12-10-23(11-13-24)22-8-6-20(7-9-22)18-27(35)36/h4-13,15,17,19H,3,14,16,18H2,1-2H3,(H,35,36)
InChIKeyJOBWTWLDBCTIGX-UHFFFAOYSA-N
MW508.58 g/mol
LogP5.14
Rot. Bonds8

About 2-[4-[4-[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]phenyl]phenyl]acetic acid

2-[4-[4-[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]phenyl]phenyl]acetic acid (PubChem CID 3012308) has the molecular formula C30H28N4O4 and a molecular weight of 508.58 g/mol. Its IUPAC name is 2-[4-[4-[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]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[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]phenyl]phenyl]acetic acid
PubChem CID3012308
Molecular FormulaC30H28N4O4
Molecular Weight508.58 g/mol
Exact Mass508.21
IUPAC Name2-[4-[4-[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]phenyl]phenyl]acetic acid
SMILESCCN1c2ncc(CCOc3ccc(-c4ccc(CC(=O)O)cc4)cc3)cc2C(=O)N(C)c2cccnc21
InChIInChI=1S/C30H28N4O4/c1-3-34-28-25(30(37)33(2)26-5-4-15-31-29(26)34)17-21(19-32-28)14-16-38-24-12-10-23(11-13-24)22-8-6-20(7-9-22)18-27(35)36/h4-13,15,17,19H,3,14,16,18H2,1-2H3,(H,35,36)
InChIKeyJOBWTWLDBCTIGX-UHFFFAOYSA-N
XLogP5.14
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.58
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[4-[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]phenyl]phenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[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]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[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]phenyl]phenyl]acetic acid (CID 3012308) is 2-[4-[4-[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]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[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]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[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]phenyl]phenyl]acetic acid is CCN1c2ncc(CCOc3ccc(-c4ccc(CC(=O)O)cc4)cc3)cc2C(=O)N(C)c2cccnc21.
What is the InChIKey of 2-[4-[4-[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]phenyl]phenyl]acetic acid?
The InChIKey is JOBWTWLDBCTIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O4/c1-3-34-28-25(30(37)33(2)26-5-4-15-31-29(26)34)17-21(19-32-28)14-16-38-24-12-10-23(11-13-24)22-8-6-20(7-9-22)18-27(35)36/h4-13,15,17,19H,3,14,16,18H2,1-2H3,(H,35,36).
What are the key properties of 2-[4-[4-[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]phenyl]phenyl]acetic acid?
2-[4-[4-[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]phenyl]phenyl]acetic acid has a molecular weight of 508.58 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[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]phenyl]phenyl]acetic acid is sourced from PubChem (CID 3012308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).