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

C22H25N3O3 — CID 22594351

IUPAC2-[7-[[3-(pyridin-2-ylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid
SMILESO=C(O)CC1CC(CNC(=O)CCNc2ccccn2)=CCc2ccccc21
InChIInChI=1S/C22H25N3O3/c26-21(10-12-24-20-7-3-4-11-23-20)25-15-16-8-9-17-5-1-2-6-19(17)18(13-16)14-22(27)28/h1-8,11,18H,9-10,12-15H2,(H,23,24)(H,25,26)(H,27,28)
InChIKeyQTQQUVKCPJYESZ-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.13
Rot. Bonds8

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

2-[7-[[3-(pyridin-2-ylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid (PubChem CID 22594351) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[7-[[3-(pyridin-2-ylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[[3-(pyridin-2-ylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid
PubChem CID22594351
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name2-[7-[[3-(pyridin-2-ylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid
SMILESO=C(O)CC1CC(CNC(=O)CCNc2ccccn2)=CCc2ccccc21
InChIInChI=1S/C22H25N3O3/c26-21(10-12-24-20-7-3-4-11-23-20)25-15-16-8-9-17-5-1-2-6-19(17)18(13-16)14-22(27)28/h1-8,11,18H,9-10,12-15H2,(H,23,24)(H,25,26)(H,27,28)
InChIKeyQTQQUVKCPJYESZ-UHFFFAOYSA-N
XLogP3.13
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.13
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

N-(5-methylpyridin-2-yl)-2,2-diphenylacetamide
CID 939927
2-(4-isobutylphenyl)-N-(3-methylpyridin-2-yl)propanamide
CID 6612586
(7-{[4-(Pyridin-2-ylamino)-butyrylamino]-methyl}-6,9-dihydro-5H-benzocyclohepten-5-yl)-acetic acid
CID 9930471
(7-{[5-(Pyridin-2-ylamino)-pentanoylamino]-methyl}-6,9-dihydro-5H-benzocyclohepten-5-yl)-acetic acid
CID 10069974
3-Biphenyl-4-yl-3-{2-[5-(pyridin-2-ylamino)-pentanoylamino]-acetylamino}-propionic acid
CID 10096459
2-[7-[[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid
CID 22594251
2-{1-[2-(3-Isoquinolinylamino)-2-oxoethyl]cyclohexyl}acetic acid
CID 2738327
N-(3-methyl-2-pyridinyl)-2,2-diphenylacetamide
CID 4450213
4-phenyl-N-(2-pyridinyl)butanamide
CID 836507
N-(5-methylpyridin-2-yl)-4-phenylbutanamide
CID 838086
2-phenyl-N-(2-pyridinyl)butanamide
CID 2852795
2-(Pyridin-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 350697

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[3-(pyridin-2-ylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid?
The IUPAC name of 2-[7-[[3-(pyridin-2-ylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid (CID 22594351) is 2-[7-[[3-(pyridin-2-ylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid.
What is the SMILES notation for 2-[7-[[3-(pyridin-2-ylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid?
The canonical SMILES for 2-[7-[[3-(pyridin-2-ylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid is O=C(O)CC1CC(CNC(=O)CCNc2ccccn2)=CCc2ccccc21.
What is the InChIKey of 2-[7-[[3-(pyridin-2-ylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid?
The InChIKey is QTQQUVKCPJYESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c26-21(10-12-24-20-7-3-4-11-23-20)25-15-16-8-9-17-5-1-2-6-19(17)18(13-16)14-22(27)28/h1-8,11,18H,9-10,12-15H2,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 2-[7-[[3-(pyridin-2-ylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid?
2-[7-[[3-(pyridin-2-ylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid has a molecular weight of 379.46 g/mol, XLogP of 3.13, 8 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-ylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid is sourced from PubChem (CID 22594351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).