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

C25H21ClN2O — CID 10151320

IUPAC3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5H-phenanthridin-6-one
SMILESO=c1[nH]c2cc(CN3CC=C(c4ccc(Cl)cc4)CC3)ccc2c2ccccc12
InChIInChI=1S/C25H21ClN2O/c26-20-8-6-18(7-9-20)19-11-13-28(14-12-19)16-17-5-10-22-21-3-1-2-4-23(21)25(29)27-24(22)15-17/h1-11,15H,12-14,16H2,(H,27,29)
InChIKeyPWKNARCXOSDABO-UHFFFAOYSA-N
MW400.91 g/mol
LogP5.62
Rot. Bonds3

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

3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5H-phenanthridin-6-one (PubChem CID 10151320) has the molecular formula C25H21ClN2O and a molecular weight of 400.91 g/mol. Its IUPAC name is 3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5H-phenanthridin-6-one.

Molecular Properties

Compound Name3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5H-phenanthridin-6-one
PubChem CID10151320
Molecular FormulaC25H21ClN2O
Molecular Weight400.91 g/mol
Exact Mass400.13
IUPAC Name3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5H-phenanthridin-6-one
SMILESO=c1[nH]c2cc(CN3CC=C(c4ccc(Cl)cc4)CC3)ccc2c2ccccc12
InChIInChI=1S/C25H21ClN2O/c26-20-8-6-18(7-9-20)19-11-13-28(14-12-19)16-17-5-10-22-21-3-1-2-4-23(21)25(29)27-24(22)15-17/h1-11,15H,12-14,16H2,(H,27,29)
InChIKeyPWKNARCXOSDABO-UHFFFAOYSA-N
XLogP5.62
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.91
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5H-phenanthridin-6-one?
The IUPAC name of 3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5H-phenanthridin-6-one (CID 10151320) is 3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5H-phenanthridin-6-one.
What is the SMILES notation for 3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5H-phenanthridin-6-one?
The canonical SMILES for 3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5H-phenanthridin-6-one is O=c1[nH]c2cc(CN3CC=C(c4ccc(Cl)cc4)CC3)ccc2c2ccccc12.
What is the InChIKey of 3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5H-phenanthridin-6-one?
The InChIKey is PWKNARCXOSDABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O/c26-20-8-6-18(7-9-20)19-11-13-28(14-12-19)16-17-5-10-22-21-3-1-2-4-23(21)25(29)27-24(22)15-17/h1-11,15H,12-14,16H2,(H,27,29).
What are the key properties of 3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5H-phenanthridin-6-one?
3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5H-phenanthridin-6-one has a molecular weight of 400.91 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5H-phenanthridin-6-one is sourced from PubChem (CID 10151320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).