N-[4-(2,4-dihydro-1H-benzo[f]isoquinolin-3-yl)butyl]-4-pyridin-2-ylbenzamide

C29H29N3O — CID 15428489

IUPACN-[4-(2,4-dihydro-1H-benzo[f]isoquinolin-3-yl)butyl]-4-pyridin-2-ylbenzamide
SMILESO=C(NCCCCN1CCc2c(ccc3ccccc23)C1)c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C29H29N3O/c33-29(24-13-11-23(12-14-24)28-9-3-4-17-30-28)31-18-5-6-19-32-20-16-27-25(21-32)15-10-22-7-1-2-8-26(22)27/h1-4,7-15,17H,5-6,16,18-21H2,(H,31,33)
InChIKeyZTQOOYWFTWTNEN-UHFFFAOYSA-N
MW435.57 g/mol
LogP5.47
Rot. Bonds7

About N-[4-(2,4-dihydro-1H-benzo[f]isoquinolin-3-yl)butyl]-4-pyridin-2-ylbenzamide

N-[4-(2,4-dihydro-1H-benzo[f]isoquinolin-3-yl)butyl]-4-pyridin-2-ylbenzamide (PubChem CID 15428489) has the molecular formula C29H29N3O and a molecular weight of 435.57 g/mol. Its IUPAC name is N-[4-(2,4-dihydro-1H-benzo[f]isoquinolin-3-yl)butyl]-4-pyridin-2-ylbenzamide.

Molecular Properties

Compound NameN-[4-(2,4-dihydro-1H-benzo[f]isoquinolin-3-yl)butyl]-4-pyridin-2-ylbenzamide
PubChem CID15428489
Molecular FormulaC29H29N3O
Molecular Weight435.57 g/mol
Exact Mass435.23
IUPAC NameN-[4-(2,4-dihydro-1H-benzo[f]isoquinolin-3-yl)butyl]-4-pyridin-2-ylbenzamide
SMILESO=C(NCCCCN1CCc2c(ccc3ccccc23)C1)c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C29H29N3O/c33-29(24-13-11-23(12-14-24)28-9-3-4-17-30-28)31-18-5-6-19-32-20-16-27-25(21-32)15-10-22-7-1-2-8-26(22)27/h1-4,7-15,17H,5-6,16,18-21H2,(H,31,33)
InChIKeyZTQOOYWFTWTNEN-UHFFFAOYSA-N
XLogP5.47
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-dihydro-1H-benzo[f]isoquinolin-3-yl)butyl]-4-pyridin-2-ylbenzamide?
The IUPAC name of N-[4-(2,4-dihydro-1H-benzo[f]isoquinolin-3-yl)butyl]-4-pyridin-2-ylbenzamide (CID 15428489) is N-[4-(2,4-dihydro-1H-benzo[f]isoquinolin-3-yl)butyl]-4-pyridin-2-ylbenzamide.
What is the SMILES notation for N-[4-(2,4-dihydro-1H-benzo[f]isoquinolin-3-yl)butyl]-4-pyridin-2-ylbenzamide?
The canonical SMILES for N-[4-(2,4-dihydro-1H-benzo[f]isoquinolin-3-yl)butyl]-4-pyridin-2-ylbenzamide is O=C(NCCCCN1CCc2c(ccc3ccccc23)C1)c1ccc(-c2ccccn2)cc1.
What is the InChIKey of N-[4-(2,4-dihydro-1H-benzo[f]isoquinolin-3-yl)butyl]-4-pyridin-2-ylbenzamide?
The InChIKey is ZTQOOYWFTWTNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O/c33-29(24-13-11-23(12-14-24)28-9-3-4-17-30-28)31-18-5-6-19-32-20-16-27-25(21-32)15-10-22-7-1-2-8-26(22)27/h1-4,7-15,17H,5-6,16,18-21H2,(H,31,33).
What are the key properties of N-[4-(2,4-dihydro-1H-benzo[f]isoquinolin-3-yl)butyl]-4-pyridin-2-ylbenzamide?
N-[4-(2,4-dihydro-1H-benzo[f]isoquinolin-3-yl)butyl]-4-pyridin-2-ylbenzamide has a molecular weight of 435.57 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-dihydro-1H-benzo[f]isoquinolin-3-yl)butyl]-4-pyridin-2-ylbenzamide is sourced from PubChem (CID 15428489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).