3-[4-[2-(5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)ethoxy]phenyl]-2-methoxypropanoic acid

C23H22N2O4 — CID 18366694

IUPAC3-[4-[2-(5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)ethoxy]phenyl]-2-methoxypropanoic acid
SMILESCOC(Cc1ccc(OCCC2c3cnccc3-c3cccnc32)cc1)C(=O)O
InChIInChI=1S/C23H22N2O4/c1-28-21(23(26)27)13-15-4-6-16(7-5-15)29-12-9-19-20-14-24-11-8-17(20)18-3-2-10-25-22(18)19/h2-8,10-11,14,19,21H,9,12-13H2,1H3,(H,26,27)
InChIKeyDRRSTRYQRWNUNV-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.70
Rot. Bonds8

About 3-[4-[2-(5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)ethoxy]phenyl]-2-methoxypropanoic acid

3-[4-[2-(5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)ethoxy]phenyl]-2-methoxypropanoic acid (PubChem CID 18366694) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 3-[4-[2-(5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)ethoxy]phenyl]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-(5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)ethoxy]phenyl]-2-methoxypropanoic acid
PubChem CID18366694
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name3-[4-[2-(5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)ethoxy]phenyl]-2-methoxypropanoic acid
SMILESCOC(Cc1ccc(OCCC2c3cnccc3-c3cccnc32)cc1)C(=O)O
InChIInChI=1S/C23H22N2O4/c1-28-21(23(26)27)13-15-4-6-16(7-5-15)29-12-9-19-20-14-24-11-8-17(20)18-3-2-10-25-22(18)19/h2-8,10-11,14,19,21H,9,12-13H2,1H3,(H,26,27)
InChIKeyDRRSTRYQRWNUNV-UHFFFAOYSA-N
XLogP3.70
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-[2-(5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)ethoxy]phenyl]-2-methoxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)ethoxy]phenyl]-2-methoxypropanoic acid?
The IUPAC name of 3-[4-[2-(5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)ethoxy]phenyl]-2-methoxypropanoic acid (CID 18366694) is 3-[4-[2-(5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)ethoxy]phenyl]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-(5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)ethoxy]phenyl]-2-methoxypropanoic acid?
The canonical SMILES for 3-[4-[2-(5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)ethoxy]phenyl]-2-methoxypropanoic acid is COC(Cc1ccc(OCCC2c3cnccc3-c3cccnc32)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-(5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)ethoxy]phenyl]-2-methoxypropanoic acid?
The InChIKey is DRRSTRYQRWNUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-28-21(23(26)27)13-15-4-6-16(7-5-15)29-12-9-19-20-14-24-11-8-17(20)18-3-2-10-25-22(18)19/h2-8,10-11,14,19,21H,9,12-13H2,1H3,(H,26,27).
What are the key properties of 3-[4-[2-(5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)ethoxy]phenyl]-2-methoxypropanoic acid?
3-[4-[2-(5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)ethoxy]phenyl]-2-methoxypropanoic acid has a molecular weight of 390.44 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)ethoxy]phenyl]-2-methoxypropanoic acid is sourced from PubChem (CID 18366694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).