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

C24H29N3O3 — CID 10069974

IUPAC2-[7-[[5-(pyridin-2-ylamino)pentanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid
SMILESO=C(O)CC1CC(CNC(=O)CCCCNc2ccccn2)=CCc2ccccc21
InChIInChI=1S/C24H29N3O3/c28-23(10-4-6-14-26-22-9-3-5-13-25-22)27-17-18-11-12-19-7-1-2-8-21(19)20(15-18)16-24(29)30/h1-3,5,7-9,11,13,20H,4,6,10,12,14-17H2,(H,25,26)(H,27,28)(H,29,30)
InChIKeyHXARURWAKJJNNF-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.91
Rot. Bonds10

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

2-[7-[[5-(pyridin-2-ylamino)pentanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid (PubChem CID 10069974) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-[7-[[5-(pyridin-2-ylamino)pentanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[[5-(pyridin-2-ylamino)pentanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid
PubChem CID10069974
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name2-[7-[[5-(pyridin-2-ylamino)pentanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid
SMILESO=C(O)CC1CC(CNC(=O)CCCCNc2ccccn2)=CCc2ccccc21
InChIInChI=1S/C24H29N3O3/c28-23(10-4-6-14-26-22-9-3-5-13-25-22)27-17-18-11-12-19-7-1-2-8-21(19)20(15-18)16-24(29)30/h1-3,5,7-9,11,13,20H,4,6,10,12,14-17H2,(H,25,26)(H,27,28)(H,29,30)
InChIKeyHXARURWAKJJNNF-UHFFFAOYSA-N
XLogP3.91
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.91
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-[[5-(pyridin-2-ylamino)pentanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid?
The IUPAC name of 2-[7-[[5-(pyridin-2-ylamino)pentanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid (CID 10069974) is 2-[7-[[5-(pyridin-2-ylamino)pentanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid.
What is the SMILES notation for 2-[7-[[5-(pyridin-2-ylamino)pentanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid?
The canonical SMILES for 2-[7-[[5-(pyridin-2-ylamino)pentanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid is O=C(O)CC1CC(CNC(=O)CCCCNc2ccccn2)=CCc2ccccc21.
What is the InChIKey of 2-[7-[[5-(pyridin-2-ylamino)pentanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid?
The InChIKey is HXARURWAKJJNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c28-23(10-4-6-14-26-22-9-3-5-13-25-22)27-17-18-11-12-19-7-1-2-8-21(19)20(15-18)16-24(29)30/h1-3,5,7-9,11,13,20H,4,6,10,12,14-17H2,(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 2-[7-[[5-(pyridin-2-ylamino)pentanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid?
2-[7-[[5-(pyridin-2-ylamino)pentanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid has a molecular weight of 407.51 g/mol, XLogP of 3.91, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[5-(pyridin-2-ylamino)pentanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid is sourced from PubChem (CID 10069974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).