2-[4-[[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid

C18H18N4O4 — CID 120698364

IUPAC2-[4-[[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)Cc2coc3cc4c(cc23)CCC4)nn1
InChIInChI=1S/C18H18N4O4/c23-17(19-7-14-8-22(21-20-14)9-18(24)25)6-13-10-26-16-5-12-3-1-2-11(12)4-15(13)16/h4-5,8,10H,1-3,6-7,9H2,(H,19,23)(H,24,25)
InChIKeyASKYLCDLGDHAMR-UHFFFAOYSA-N
MW354.37 g/mol
LogP1.46
Rot. Bonds6

About 2-[4-[[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid

2-[4-[[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid (PubChem CID 120698364) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 2-[4-[[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid
PubChem CID120698364
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name2-[4-[[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)Cc2coc3cc4c(cc23)CCC4)nn1
InChIInChI=1S/C18H18N4O4/c23-17(19-7-14-8-22(21-20-14)9-18(24)25)6-13-10-26-16-5-12-3-1-2-11(12)4-15(13)16/h4-5,8,10H,1-3,6-7,9H2,(H,19,23)(H,24,25)
InChIKeyASKYLCDLGDHAMR-UHFFFAOYSA-N
XLogP1.46
TPSA110.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid (CID 120698364) is 2-[4-[[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CNC(=O)Cc2coc3cc4c(cc23)CCC4)nn1.
What is the InChIKey of 2-[4-[[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is ASKYLCDLGDHAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c23-17(19-7-14-8-22(21-20-14)9-18(24)25)6-13-10-26-16-5-12-3-1-2-11(12)4-15(13)16/h4-5,8,10H,1-3,6-7,9H2,(H,19,23)(H,24,25).
What are the key properties of 2-[4-[[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 354.37 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120698364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).