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

C25H22Cl2N2O — CID 10151319

IUPAC3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5H-phenanthridin-6-one;hydrochloride
SMILESCl.O=c1[nH]c2cc(CN3CC=C(c4ccc(Cl)cc4)CC3)ccc2c2ccccc12
InChIInChI=1S/C25H21ClN2O.ClH/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);1H
InChIKeyUICUPMQFYTVZNV-UHFFFAOYSA-N
MW437.37 g/mol
LogP6.05
Rot. Bonds3

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

3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5H-phenanthridin-6-one;hydrochloride (PubChem CID 10151319) has the molecular formula C25H22Cl2N2O and a molecular weight of 437.37 g/mol. Its IUPAC name is 3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5H-phenanthridin-6-one;hydrochloride.

Molecular Properties

Compound Name3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5H-phenanthridin-6-one;hydrochloride
PubChem CID10151319
Molecular FormulaC25H22Cl2N2O
Molecular Weight437.37 g/mol
Exact Mass436.11
IUPAC Name3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5H-phenanthridin-6-one;hydrochloride
SMILESCl.O=c1[nH]c2cc(CN3CC=C(c4ccc(Cl)cc4)CC3)ccc2c2ccccc12
InChIInChI=1S/C25H21ClN2O.ClH/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);1H
InChIKeyUICUPMQFYTVZNV-UHFFFAOYSA-N
XLogP6.05
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.37
LogP ≤ 56.05
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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Related Compounds

1-(2,6-Dichlorophenyl)-5-(2,4-Difluorophenyl)-7-Piperidin-4-Yl-3,4-Dihydroquinolin-2(1h)-One
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2-(3-(4-phenyl-5,6-dihydropyridin-1(2H)-yl)propyl)phenanthridin-6(5H)-one
CID 10216071
4-Chloro-3-[1-(2-Chloro-6-Fluorobenzoyl)-1,2,3,4-Tetrahydroquinolin-6-Yl]-N-Methylbenzamide
CID 72720885
4-chloro-N-{[1-(3-chlorobenzene-1-carbonyl)-1,2,3,4-tetrahydroquinolin-6-yl]methyl}benzamide
CID 142580447
1-(2-Naphthoyl)-N-(3-chlorophenyl)piperidine-4-carboxamide
CID 154699440
3-[(4-chlorobenzoyl)amino]-N-[[2-(diethylaminomethyl)phenyl]methyl]benzamide
CID 155664124
N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-4-phenylbenzamide
CID 11213037
1-(2,6-Dichlorophenyl)-5-(2,4-difluorophenyl)-7-(1,4-dihydropyridin-4-yl)-3,4-dihydroquinolin-2-one
CID 23586009
N-[2-(3-chlorobenzoyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]benzamide
CID 145963786
3-chloro-N-[2-(3-methylbenzoyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]benzamide
CID 145964991
N-[2-(3-chlorobenzoyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]-3-methylbenzamide
CID 145971330
3-chloro-N-[2-(3-chlorobenzoyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]benzamide
CID 145974504

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;hydrochloride?
The IUPAC name of 3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5H-phenanthridin-6-one;hydrochloride (CID 10151319) is 3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5H-phenanthridin-6-one;hydrochloride.
What is the SMILES notation for 3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5H-phenanthridin-6-one;hydrochloride?
The canonical SMILES for 3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5H-phenanthridin-6-one;hydrochloride is Cl.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;hydrochloride?
The InChIKey is UICUPMQFYTVZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O.ClH/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);1H.
What are the key properties of 3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5H-phenanthridin-6-one;hydrochloride?
3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5H-phenanthridin-6-one;hydrochloride has a molecular weight of 437.37 g/mol, XLogP of 6.05, 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;hydrochloride is sourced from PubChem (CID 10151319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).