4-[2-(2-ethyl-5-methoxy-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]-3-methylbenzoic acid

C25H26N4O5 — CID 3012025

IUPAC4-[2-(2-ethyl-5-methoxy-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]-3-methylbenzoic acid
SMILESCCN1c2ncc(CCOc3ccc(C(=O)O)cc3C)cc2C(=O)N(C)c2ccc(OC)nc21
InChIInChI=1S/C25H26N4O5/c1-5-29-22-18(24(30)28(3)19-7-9-21(33-4)27-23(19)29)13-16(14-26-22)10-11-34-20-8-6-17(25(31)32)12-15(20)2/h6-9,12-14H,5,10-11H2,1-4H3,(H,31,32)
InChIKeyYCQLAOZLNOWXCR-UHFFFAOYSA-N
MW462.51 g/mol
LogP3.86
Rot. Bonds7

About 4-[2-(2-ethyl-5-methoxy-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]-3-methylbenzoic acid

4-[2-(2-ethyl-5-methoxy-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]-3-methylbenzoic acid (PubChem CID 3012025) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is 4-[2-(2-ethyl-5-methoxy-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]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-(2-ethyl-5-methoxy-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]-3-methylbenzoic acid
PubChem CID3012025
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Name4-[2-(2-ethyl-5-methoxy-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]-3-methylbenzoic acid
SMILESCCN1c2ncc(CCOc3ccc(C(=O)O)cc3C)cc2C(=O)N(C)c2ccc(OC)nc21
InChIInChI=1S/C25H26N4O5/c1-5-29-22-18(24(30)28(3)19-7-9-21(33-4)27-23(19)29)13-16(14-26-22)10-11-34-20-8-6-17(25(31)32)12-15(20)2/h6-9,12-14H,5,10-11H2,1-4H3,(H,31,32)
InChIKeyYCQLAOZLNOWXCR-UHFFFAOYSA-N
XLogP3.86
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-(2-ethyl-5-methoxy-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]-3-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-ethyl-5-methoxy-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]-3-methylbenzoic acid?
The IUPAC name of 4-[2-(2-ethyl-5-methoxy-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]-3-methylbenzoic acid (CID 3012025) is 4-[2-(2-ethyl-5-methoxy-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]-3-methylbenzoic acid.
What is the SMILES notation for 4-[2-(2-ethyl-5-methoxy-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]-3-methylbenzoic acid?
The canonical SMILES for 4-[2-(2-ethyl-5-methoxy-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]-3-methylbenzoic acid is CCN1c2ncc(CCOc3ccc(C(=O)O)cc3C)cc2C(=O)N(C)c2ccc(OC)nc21.
What is the InChIKey of 4-[2-(2-ethyl-5-methoxy-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]-3-methylbenzoic acid?
The InChIKey is YCQLAOZLNOWXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-5-29-22-18(24(30)28(3)19-7-9-21(33-4)27-23(19)29)13-16(14-26-22)10-11-34-20-8-6-17(25(31)32)12-15(20)2/h6-9,12-14H,5,10-11H2,1-4H3,(H,31,32).
What are the key properties of 4-[2-(2-ethyl-5-methoxy-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]-3-methylbenzoic acid?
4-[2-(2-ethyl-5-methoxy-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]-3-methylbenzoic acid has a molecular weight of 462.51 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-ethyl-5-methoxy-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]-3-methylbenzoic acid is sourced from PubChem (CID 3012025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).