1-[9-[6-(2-methoxyethylamino)-2-pyridinyl]-6H-benzo[c][1]benzazocin-5-yl]ethanone

C25H25N3O2 — CID 69197977

IUPAC1-[9-[6-(2-methoxyethylamino)-2-pyridinyl]-6H-benzo[c][1]benzazocin-5-yl]ethanone
SMILESCOCCNc1cccc(-c2ccc3c(c2)C=Cc2ccccc2N(C(C)=O)C3)n1
InChIInChI=1S/C25H25N3O2/c1-18(29)28-17-22-13-12-21(23-7-5-9-25(27-23)26-14-15-30-2)16-20(22)11-10-19-6-3-4-8-24(19)28/h3-13,16H,14-15,17H2,1-2H3,(H,26,27)
InChIKeyICPLFKDCTYQWMP-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.84
Rot. Bonds5

About 1-[9-[6-(2-methoxyethylamino)-2-pyridinyl]-6H-benzo[c][1]benzazocin-5-yl]ethanone

1-[9-[6-(2-methoxyethylamino)-2-pyridinyl]-6H-benzo[c][1]benzazocin-5-yl]ethanone (PubChem CID 69197977) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-[9-[6-(2-methoxyethylamino)-2-pyridinyl]-6H-benzo[c][1]benzazocin-5-yl]ethanone.

Molecular Properties

Compound Name1-[9-[6-(2-methoxyethylamino)-2-pyridinyl]-6H-benzo[c][1]benzazocin-5-yl]ethanone
PubChem CID69197977
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name1-[9-[6-(2-methoxyethylamino)-2-pyridinyl]-6H-benzo[c][1]benzazocin-5-yl]ethanone
SMILESCOCCNc1cccc(-c2ccc3c(c2)C=Cc2ccccc2N(C(C)=O)C3)n1
InChIInChI=1S/C25H25N3O2/c1-18(29)28-17-22-13-12-21(23-7-5-9-25(27-23)26-14-15-30-2)16-20(22)11-10-19-6-3-4-8-24(19)28/h3-13,16H,14-15,17H2,1-2H3,(H,26,27)
InChIKeyICPLFKDCTYQWMP-UHFFFAOYSA-N
XLogP4.84
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[9-[6-(2-methoxyethylamino)-2-pyridinyl]-6H-benzo[c][1]benzazocin-5-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[9-[6-(2-methoxyethylamino)-2-pyridinyl]-6H-benzo[c][1]benzazocin-5-yl]ethanone?
The IUPAC name of 1-[9-[6-(2-methoxyethylamino)-2-pyridinyl]-6H-benzo[c][1]benzazocin-5-yl]ethanone (CID 69197977) is 1-[9-[6-(2-methoxyethylamino)-2-pyridinyl]-6H-benzo[c][1]benzazocin-5-yl]ethanone.
What is the SMILES notation for 1-[9-[6-(2-methoxyethylamino)-2-pyridinyl]-6H-benzo[c][1]benzazocin-5-yl]ethanone?
The canonical SMILES for 1-[9-[6-(2-methoxyethylamino)-2-pyridinyl]-6H-benzo[c][1]benzazocin-5-yl]ethanone is COCCNc1cccc(-c2ccc3c(c2)C=Cc2ccccc2N(C(C)=O)C3)n1.
What is the InChIKey of 1-[9-[6-(2-methoxyethylamino)-2-pyridinyl]-6H-benzo[c][1]benzazocin-5-yl]ethanone?
The InChIKey is ICPLFKDCTYQWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-18(29)28-17-22-13-12-21(23-7-5-9-25(27-23)26-14-15-30-2)16-20(22)11-10-19-6-3-4-8-24(19)28/h3-13,16H,14-15,17H2,1-2H3,(H,26,27).
What are the key properties of 1-[9-[6-(2-methoxyethylamino)-2-pyridinyl]-6H-benzo[c][1]benzazocin-5-yl]ethanone?
1-[9-[6-(2-methoxyethylamino)-2-pyridinyl]-6H-benzo[c][1]benzazocin-5-yl]ethanone has a molecular weight of 399.49 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[6-(2-methoxyethylamino)-2-pyridinyl]-6H-benzo[c][1]benzazocin-5-yl]ethanone is sourced from PubChem (CID 69197977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).