1-[9-[6-[4-(dimethylamino)butoxy]-2-pyridinyl]-6H-benzo[c][1]benzazocin-5-yl]ethanone

C28H31N3O2 — CID 69195575

IUPAC1-[9-[6-[4-(dimethylamino)butoxy]-2-pyridinyl]-6H-benzo[c][1]benzazocin-5-yl]ethanone
SMILESCC(=O)N1Cc2ccc(-c3cccc(OCCCCN(C)C)n3)cc2C=Cc2ccccc21
InChIInChI=1S/C28H31N3O2/c1-21(32)31-20-25-16-15-24(19-23(25)14-13-22-9-4-5-11-27(22)31)26-10-8-12-28(29-26)33-18-7-6-17-30(2)3/h4-5,8-16,19H,6-7,17-18,20H2,1-3H3
InChIKeyLEHNRVDAWVFNKJ-UHFFFAOYSA-N
MW441.58 g/mol
LogP5.51
Rot. Bonds7

About 1-[9-[6-[4-(dimethylamino)butoxy]-2-pyridinyl]-6H-benzo[c][1]benzazocin-5-yl]ethanone

1-[9-[6-[4-(dimethylamino)butoxy]-2-pyridinyl]-6H-benzo[c][1]benzazocin-5-yl]ethanone (PubChem CID 69195575) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 1-[9-[6-[4-(dimethylamino)butoxy]-2-pyridinyl]-6H-benzo[c][1]benzazocin-5-yl]ethanone.

Molecular Properties

Compound Name1-[9-[6-[4-(dimethylamino)butoxy]-2-pyridinyl]-6H-benzo[c][1]benzazocin-5-yl]ethanone
PubChem CID69195575
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name1-[9-[6-[4-(dimethylamino)butoxy]-2-pyridinyl]-6H-benzo[c][1]benzazocin-5-yl]ethanone
SMILESCC(=O)N1Cc2ccc(-c3cccc(OCCCCN(C)C)n3)cc2C=Cc2ccccc21
InChIInChI=1S/C28H31N3O2/c1-21(32)31-20-25-16-15-24(19-23(25)14-13-22-9-4-5-11-27(22)31)26-10-8-12-28(29-26)33-18-7-6-17-30(2)3/h4-5,8-16,19H,6-7,17-18,20H2,1-3H3
InChIKeyLEHNRVDAWVFNKJ-UHFFFAOYSA-N
XLogP5.51
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[9-[6-[4-(dimethylamino)butoxy]-2-pyridinyl]-6H-benzo[c][1]benzazocin-5-yl]ethanone?
The IUPAC name of 1-[9-[6-[4-(dimethylamino)butoxy]-2-pyridinyl]-6H-benzo[c][1]benzazocin-5-yl]ethanone (CID 69195575) is 1-[9-[6-[4-(dimethylamino)butoxy]-2-pyridinyl]-6H-benzo[c][1]benzazocin-5-yl]ethanone.
What is the SMILES notation for 1-[9-[6-[4-(dimethylamino)butoxy]-2-pyridinyl]-6H-benzo[c][1]benzazocin-5-yl]ethanone?
The canonical SMILES for 1-[9-[6-[4-(dimethylamino)butoxy]-2-pyridinyl]-6H-benzo[c][1]benzazocin-5-yl]ethanone is CC(=O)N1Cc2ccc(-c3cccc(OCCCCN(C)C)n3)cc2C=Cc2ccccc21.
What is the InChIKey of 1-[9-[6-[4-(dimethylamino)butoxy]-2-pyridinyl]-6H-benzo[c][1]benzazocin-5-yl]ethanone?
The InChIKey is LEHNRVDAWVFNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-21(32)31-20-25-16-15-24(19-23(25)14-13-22-9-4-5-11-27(22)31)26-10-8-12-28(29-26)33-18-7-6-17-30(2)3/h4-5,8-16,19H,6-7,17-18,20H2,1-3H3.
What are the key properties of 1-[9-[6-[4-(dimethylamino)butoxy]-2-pyridinyl]-6H-benzo[c][1]benzazocin-5-yl]ethanone?
1-[9-[6-[4-(dimethylamino)butoxy]-2-pyridinyl]-6H-benzo[c][1]benzazocin-5-yl]ethanone has a molecular weight of 441.58 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[6-[4-(dimethylamino)butoxy]-2-pyridinyl]-6H-benzo[c][1]benzazocin-5-yl]ethanone is sourced from PubChem (CID 69195575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).