2-[7-[[[4-oxo-4-(pyridin-2-ylamino)butanoyl]amino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid

C23H25N3O4 — CID 22594364

IUPAC2-[7-[[[4-oxo-4-(pyridin-2-ylamino)butanoyl]amino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid
SMILESO=C(O)CC1CC(CNC(=O)CCC(=O)Nc2ccccn2)=CCc2ccccc21
InChIInChI=1S/C23H25N3O4/c27-21(10-11-22(28)26-20-7-3-4-12-24-20)25-15-16-8-9-17-5-1-2-6-19(17)18(13-16)14-23(29)30/h1-8,12,18H,9-11,13-15H2,(H,25,27)(H,29,30)(H,24,26,28)
InChIKeyDGZCDKHQDSLZSP-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.05
Rot. Bonds8

About 2-[7-[[[4-oxo-4-(pyridin-2-ylamino)butanoyl]amino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid

2-[7-[[[4-oxo-4-(pyridin-2-ylamino)butanoyl]amino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid (PubChem CID 22594364) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[7-[[[4-oxo-4-(pyridin-2-ylamino)butanoyl]amino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[[[4-oxo-4-(pyridin-2-ylamino)butanoyl]amino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid
PubChem CID22594364
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name2-[7-[[[4-oxo-4-(pyridin-2-ylamino)butanoyl]amino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid
SMILESO=C(O)CC1CC(CNC(=O)CCC(=O)Nc2ccccn2)=CCc2ccccc21
InChIInChI=1S/C23H25N3O4/c27-21(10-11-22(28)26-20-7-3-4-12-24-20)25-15-16-8-9-17-5-1-2-6-19(17)18(13-16)14-23(29)30/h1-8,12,18H,9-11,13-15H2,(H,25,27)(H,29,30)(H,24,26,28)
InChIKeyDGZCDKHQDSLZSP-UHFFFAOYSA-N
XLogP3.05
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[7-[[3-(1H-benzimidazol-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid
CID 22594342
2-[7-[[4-(1H-benzimidazol-2-yl)butanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid
CID 142656526
N,N'-dipyridin-2-ylbutanediamide
CID 3684644
N-(8,9-dihydro-5H-benzo[7]annulen-7-ylmethyl)-4-(pyridin-2-ylamino)butanamide
CID 141039379
tert-butyl 2-[7-[[3-(1H-benzimidazol-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetate
CID 139971978
2-(2,3-dihydro-1-benzofuran-3-yl)-N-pyridin-2-ylacetamide
CID 110753861
molecular hydrogen;N-pyridin-2-ylbutanamide
CID 142960531
2-[2-oxo-2-(pyridin-2-ylamino)ethoxy]acetic acid
CID 2737830
5-oxo-5-phenyl-N-pyridin-2-ylpentanamide
CID 108796237
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-pyridin-2-ylpropan-2-one
CID 66417796
N-pyridin-2-yl-3-pyrrolidin-1-ylpropanamide
CID 110688245
N-hydroxy-2-[2-oxo-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-3,4-dihydroquinolin-3-yl]acetamide
CID 11772605

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[[4-oxo-4-(pyridin-2-ylamino)butanoyl]amino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid?
The IUPAC name of 2-[7-[[[4-oxo-4-(pyridin-2-ylamino)butanoyl]amino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid (CID 22594364) is 2-[7-[[[4-oxo-4-(pyridin-2-ylamino)butanoyl]amino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid.
What is the SMILES notation for 2-[7-[[[4-oxo-4-(pyridin-2-ylamino)butanoyl]amino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid?
The canonical SMILES for 2-[7-[[[4-oxo-4-(pyridin-2-ylamino)butanoyl]amino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid is O=C(O)CC1CC(CNC(=O)CCC(=O)Nc2ccccn2)=CCc2ccccc21.
What is the InChIKey of 2-[7-[[[4-oxo-4-(pyridin-2-ylamino)butanoyl]amino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid?
The InChIKey is DGZCDKHQDSLZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c27-21(10-11-22(28)26-20-7-3-4-12-24-20)25-15-16-8-9-17-5-1-2-6-19(17)18(13-16)14-23(29)30/h1-8,12,18H,9-11,13-15H2,(H,25,27)(H,29,30)(H,24,26,28).
What are the key properties of 2-[7-[[[4-oxo-4-(pyridin-2-ylamino)butanoyl]amino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid?
2-[7-[[[4-oxo-4-(pyridin-2-ylamino)butanoyl]amino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid has a molecular weight of 407.47 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[[4-oxo-4-(pyridin-2-ylamino)butanoyl]amino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid is sourced from PubChem (CID 22594364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).