2-[7-[2-oxo-2-[2-(pyridin-2-ylamino)ethylamino]ethyl]-5H-benzo[7]annulen-5-yl]acetic acid

C22H23N3O3 — CID 22594286

IUPAC2-[7-[2-oxo-2-[2-(pyridin-2-ylamino)ethylamino]ethyl]-5H-benzo[7]annulen-5-yl]acetic acid
SMILESO=C(O)CC1C=C(CC(=O)NCCNc2ccccn2)C=Cc2ccccc21
InChIInChI=1S/C22H23N3O3/c26-21(25-12-11-24-20-7-3-4-10-23-20)14-16-8-9-17-5-1-2-6-19(17)18(13-16)15-22(27)28/h1-10,13,18H,11-12,14-15H2,(H,23,24)(H,25,26)(H,27,28)
InChIKeySLFMTRNWNAFRHR-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.21
Rot. Bonds8

About 2-[7-[2-oxo-2-[2-(pyridin-2-ylamino)ethylamino]ethyl]-5H-benzo[7]annulen-5-yl]acetic acid

2-[7-[2-oxo-2-[2-(pyridin-2-ylamino)ethylamino]ethyl]-5H-benzo[7]annulen-5-yl]acetic acid (PubChem CID 22594286) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-[7-[2-oxo-2-[2-(pyridin-2-ylamino)ethylamino]ethyl]-5H-benzo[7]annulen-5-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[2-oxo-2-[2-(pyridin-2-ylamino)ethylamino]ethyl]-5H-benzo[7]annulen-5-yl]acetic acid
PubChem CID22594286
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name2-[7-[2-oxo-2-[2-(pyridin-2-ylamino)ethylamino]ethyl]-5H-benzo[7]annulen-5-yl]acetic acid
SMILESO=C(O)CC1C=C(CC(=O)NCCNc2ccccn2)C=Cc2ccccc21
InChIInChI=1S/C22H23N3O3/c26-21(25-12-11-24-20-7-3-4-10-23-20)14-16-8-9-17-5-1-2-6-19(17)18(13-16)15-22(27)28/h1-10,13,18H,11-12,14-15H2,(H,23,24)(H,25,26)(H,27,28)
InChIKeySLFMTRNWNAFRHR-UHFFFAOYSA-N
XLogP3.21
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-oxo-2-[2-(pyridin-2-ylamino)ethylamino]ethyl]-5H-benzo[7]annulen-5-yl]acetic acid?
The IUPAC name of 2-[7-[2-oxo-2-[2-(pyridin-2-ylamino)ethylamino]ethyl]-5H-benzo[7]annulen-5-yl]acetic acid (CID 22594286) is 2-[7-[2-oxo-2-[2-(pyridin-2-ylamino)ethylamino]ethyl]-5H-benzo[7]annulen-5-yl]acetic acid.
What is the SMILES notation for 2-[7-[2-oxo-2-[2-(pyridin-2-ylamino)ethylamino]ethyl]-5H-benzo[7]annulen-5-yl]acetic acid?
The canonical SMILES for 2-[7-[2-oxo-2-[2-(pyridin-2-ylamino)ethylamino]ethyl]-5H-benzo[7]annulen-5-yl]acetic acid is O=C(O)CC1C=C(CC(=O)NCCNc2ccccn2)C=Cc2ccccc21.
What is the InChIKey of 2-[7-[2-oxo-2-[2-(pyridin-2-ylamino)ethylamino]ethyl]-5H-benzo[7]annulen-5-yl]acetic acid?
The InChIKey is SLFMTRNWNAFRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c26-21(25-12-11-24-20-7-3-4-10-23-20)14-16-8-9-17-5-1-2-6-19(17)18(13-16)15-22(27)28/h1-10,13,18H,11-12,14-15H2,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 2-[7-[2-oxo-2-[2-(pyridin-2-ylamino)ethylamino]ethyl]-5H-benzo[7]annulen-5-yl]acetic acid?
2-[7-[2-oxo-2-[2-(pyridin-2-ylamino)ethylamino]ethyl]-5H-benzo[7]annulen-5-yl]acetic acid has a molecular weight of 377.44 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[2-oxo-2-[2-(pyridin-2-ylamino)ethylamino]ethyl]-5H-benzo[7]annulen-5-yl]acetic acid is sourced from PubChem (CID 22594286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).