2-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-5H-phenanthridin-6-one

C28H28N2O — CID 10150882

IUPAC2-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-5H-phenanthridin-6-one
SMILESO=c1[nH]c2ccc(CCCCN3CC=C(c4ccccc4)CC3)cc2c2ccccc12
InChIInChI=1S/C28H28N2O/c31-28-25-12-5-4-11-24(25)26-20-21(13-14-27(26)29-28)8-6-7-17-30-18-15-23(16-19-30)22-9-2-1-3-10-22/h1-5,9-15,20H,6-8,16-19H2,(H,29,31)
InChIKeyUBLBTRGDACYZLM-UHFFFAOYSA-N
MW408.55 g/mol
LogP5.79
Rot. Bonds6

About 2-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-5H-phenanthridin-6-one

2-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-5H-phenanthridin-6-one (PubChem CID 10150882) has the molecular formula C28H28N2O and a molecular weight of 408.55 g/mol. Its IUPAC name is 2-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-5H-phenanthridin-6-one.

Molecular Properties

Compound Name2-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-5H-phenanthridin-6-one
PubChem CID10150882
Molecular FormulaC28H28N2O
Molecular Weight408.55 g/mol
Exact Mass408.22
IUPAC Name2-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-5H-phenanthridin-6-one
SMILESO=c1[nH]c2ccc(CCCCN3CC=C(c4ccccc4)CC3)cc2c2ccccc12
InChIInChI=1S/C28H28N2O/c31-28-25-12-5-4-11-24(25)26-20-21(13-14-27(26)29-28)8-6-7-17-30-18-15-23(16-19-30)22-9-2-1-3-10-22/h1-5,9-15,20H,6-8,16-19H2,(H,29,31)
InChIKeyUBLBTRGDACYZLM-UHFFFAOYSA-N
XLogP5.79
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-5H-phenanthridin-6-one?
The IUPAC name of 2-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-5H-phenanthridin-6-one (CID 10150882) is 2-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-5H-phenanthridin-6-one.
What is the SMILES notation for 2-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-5H-phenanthridin-6-one?
The canonical SMILES for 2-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-5H-phenanthridin-6-one is O=c1[nH]c2ccc(CCCCN3CC=C(c4ccccc4)CC3)cc2c2ccccc12.
What is the InChIKey of 2-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-5H-phenanthridin-6-one?
The InChIKey is UBLBTRGDACYZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O/c31-28-25-12-5-4-11-24(25)26-20-21(13-14-27(26)29-28)8-6-7-17-30-18-15-23(16-19-30)22-9-2-1-3-10-22/h1-5,9-15,20H,6-8,16-19H2,(H,29,31).
What are the key properties of 2-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-5H-phenanthridin-6-one?
2-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-5H-phenanthridin-6-one has a molecular weight of 408.55 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-5H-phenanthridin-6-one is sourced from PubChem (CID 10150882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).