2-[7-[[3-(pyridin-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid

C23H27N3O3 — CID 22594355

IUPAC2-[7-[[3-(pyridin-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid
SMILESO=C(O)CC1CC(CNC(=O)CCNCc2ccccn2)=CCc2ccccc21
InChIInChI=1S/C23H27N3O3/c27-22(10-12-24-16-20-6-3-4-11-25-20)26-15-17-8-9-18-5-1-2-7-21(18)19(13-17)14-23(28)29/h1-8,11,19,24H,9-10,12-16H2,(H,26,27)(H,28,29)
InChIKeyXSJSITKHPFKCRJ-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.81
Rot. Bonds9

About 2-[7-[[3-(pyridin-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid

2-[7-[[3-(pyridin-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid (PubChem CID 22594355) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-[7-[[3-(pyridin-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[[3-(pyridin-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid
PubChem CID22594355
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name2-[7-[[3-(pyridin-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid
SMILESO=C(O)CC1CC(CNC(=O)CCNCc2ccccn2)=CCc2ccccc21
InChIInChI=1S/C23H27N3O3/c27-22(10-12-24-16-20-6-3-4-11-25-20)26-15-17-8-9-18-5-1-2-7-21(18)19(13-17)14-23(28)29/h1-8,11,19,24H,9-10,12-16H2,(H,26,27)(H,28,29)
InChIKeyXSJSITKHPFKCRJ-UHFFFAOYSA-N
XLogP2.81
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[[3-(pyridin-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid?
The IUPAC name of 2-[7-[[3-(pyridin-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid (CID 22594355) is 2-[7-[[3-(pyridin-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid.
What is the SMILES notation for 2-[7-[[3-(pyridin-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid?
The canonical SMILES for 2-[7-[[3-(pyridin-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid is O=C(O)CC1CC(CNC(=O)CCNCc2ccccn2)=CCc2ccccc21.
What is the InChIKey of 2-[7-[[3-(pyridin-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid?
The InChIKey is XSJSITKHPFKCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c27-22(10-12-24-16-20-6-3-4-11-25-20)26-15-17-8-9-18-5-1-2-7-21(18)19(13-17)14-23(28)29/h1-8,11,19,24H,9-10,12-16H2,(H,26,27)(H,28,29).
What are the key properties of 2-[7-[[3-(pyridin-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid?
2-[7-[[3-(pyridin-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid has a molecular weight of 393.49 g/mol, XLogP of 2.81, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[3-(pyridin-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid is sourced from PubChem (CID 22594355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).