2-methoxy-3-[4-[2-(6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)ethoxy]phenyl]propanoic acid

C22H21N3O4 — CID 22742957

IUPAC2-methoxy-3-[4-[2-(6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)ethoxy]phenyl]propanoic acid
SMILESCOC(Cc1ccc(OCCn2c3ncccc3c3cccnc32)cc1)C(=O)O
InChIInChI=1S/C22H21N3O4/c1-28-19(22(26)27)14-15-6-8-16(9-7-15)29-13-12-25-20-17(4-2-10-23-20)18-5-3-11-24-21(18)25/h2-11,19H,12-14H2,1H3,(H,26,27)
InChIKeyRCTMBXYVSBUQHX-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.31
Rot. Bonds8

About 2-methoxy-3-[4-[2-(6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)ethoxy]phenyl]propanoic acid

2-methoxy-3-[4-[2-(6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)ethoxy]phenyl]propanoic acid (PubChem CID 22742957) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-methoxy-3-[4-[2-(6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methoxy-3-[4-[2-(6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)ethoxy]phenyl]propanoic acid
PubChem CID22742957
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name2-methoxy-3-[4-[2-(6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)ethoxy]phenyl]propanoic acid
SMILESCOC(Cc1ccc(OCCn2c3ncccc3c3cccnc32)cc1)C(=O)O
InChIInChI=1S/C22H21N3O4/c1-28-19(22(26)27)14-15-6-8-16(9-7-15)29-13-12-25-20-17(4-2-10-23-20)18-5-3-11-24-21(18)25/h2-11,19H,12-14H2,1H3,(H,26,27)
InChIKeyRCTMBXYVSBUQHX-UHFFFAOYSA-N
XLogP3.31
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methoxy-3-[4-[2-(6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)ethoxy]phenyl]propanoic acid with MolForge

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Related Compounds

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3-[4-[3-(5,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-yl)propoxy]phenyl]-2-methoxypropanoic acid
CID 22743029
(2S)-2-methoxy-3-[4-[2-[4-(pyridine-3-carbonylamino)phenoxy]ethoxy]phenyl]propanoic acid
CID 58822795
(2S)-2-methoxy-3-[4-[3-[4-(trifluoromethoxy)phenoxy]propoxy]phenyl]propanoic acid
CID 58822828
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CID 141080172
(2S)-2-methoxy-3-[4-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]propanoic acid
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(2S)-3-[4-[2-(4-benzoylphenoxy)ethyl]phenyl]-2-methoxypropanoic acid
CID 71207526
lithium;2-ethoxy-3-[4-[2-(2-ethyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]propanoic acid;hydride
CID 173233745
(2S)-2-methoxy-3-[4-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]phenyl]propanoic acid
CID 71207534
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

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[4-[2-(6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-methoxy-3-[4-[2-(6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)ethoxy]phenyl]propanoic acid (CID 22742957) is 2-methoxy-3-[4-[2-(6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-methoxy-3-[4-[2-(6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-methoxy-3-[4-[2-(6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)ethoxy]phenyl]propanoic acid is COC(Cc1ccc(OCCn2c3ncccc3c3cccnc32)cc1)C(=O)O.
What is the InChIKey of 2-methoxy-3-[4-[2-(6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)ethoxy]phenyl]propanoic acid?
The InChIKey is RCTMBXYVSBUQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-28-19(22(26)27)14-15-6-8-16(9-7-15)29-13-12-25-20-17(4-2-10-23-20)18-5-3-11-24-21(18)25/h2-11,19H,12-14H2,1H3,(H,26,27).
What are the key properties of 2-methoxy-3-[4-[2-(6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)ethoxy]phenyl]propanoic acid?
2-methoxy-3-[4-[2-(6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 391.43 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[4-[2-(6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22742957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).