pentakis(2-amino-1-(3-chloro-2-methylphenyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile);ethanol

C119H112Cl5N15O7 — CID 163332777

IUPACpentakis(2-amino-1-(3-chloro-2-methylphenyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile);ethanol
SMILESCCO.CCO.Cc1c(Cl)cccc1N1C(N)=C(C#N)C(c2ccccc2)C2=C1CCCC2=O.Cc1c(Cl)cccc1N1C(N)=C(C#N)C(c2ccccc2)C2=C1CCCC2=O.Cc1c(Cl)cccc1N1C(N)=C(C#N)C(c2ccccc2)C2=C1CCCC2=O.Cc1c(Cl)cccc1N1C(N)=C(C#N)C(c2ccccc2)C2=C1CCCC2=O.Cc1c(Cl)cccc1N1C(N)=C(C#N)C(c2ccccc2)C2=C1CCCC2=O
InChIInChI=1S/5C23H20ClN3O.2C2H6O/c5*1-14-17(24)9-5-10-18(14)27-19-11-6-12-20(28)22(19)21(16(13-25)23(27)26)15-7-3-2-4-8-15;2*1-2-3/h5*2-5,7-10,21H,6,11-12,26H2,1H3;2*3H,2H2,1H3
InChIKeyBPNSHRGMBRJWQC-UHFFFAOYSA-N
MW2041.57 g/mol
LogP24.76
Rot. Bonds10

About pentakis(2-amino-1-(3-chloro-2-methylphenyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile);ethanol

pentakis(2-amino-1-(3-chloro-2-methylphenyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile);ethanol (PubChem CID 163332777) has the molecular formula C119H112Cl5N15O7 and a molecular weight of 2041.57 g/mol. Its IUPAC name is pentakis(2-amino-1-(3-chloro-2-methylphenyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile);ethanol.

Molecular Properties

Compound Namepentakis(2-amino-1-(3-chloro-2-methylphenyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile);ethanol
PubChem CID163332777
Molecular FormulaC119H112Cl5N15O7
Molecular Weight2041.57 g/mol
Exact Mass2037.73
IUPAC Namepentakis(2-amino-1-(3-chloro-2-methylphenyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile);ethanol
SMILESCCO.CCO.Cc1c(Cl)cccc1N1C(N)=C(C#N)C(c2ccccc2)C2=C1CCCC2=O.Cc1c(Cl)cccc1N1C(N)=C(C#N)C(c2ccccc2)C2=C1CCCC2=O.Cc1c(Cl)cccc1N1C(N)=C(C#N)C(c2ccccc2)C2=C1CCCC2=O.Cc1c(Cl)cccc1N1C(N)=C(C#N)C(c2ccccc2)C2=C1CCCC2=O.Cc1c(Cl)cccc1N1C(N)=C(C#N)C(c2ccccc2)C2=C1CCCC2=O
InChIInChI=1S/5C23H20ClN3O.2C2H6O/c5*1-14-17(24)9-5-10-18(14)27-19-11-6-12-20(28)22(19)21(16(13-25)23(27)26)15-7-3-2-4-8-15;2*1-2-3/h5*2-5,7-10,21H,6,11-12,26H2,1H3;2*3H,2H2,1H3
InChIKeyBPNSHRGMBRJWQC-UHFFFAOYSA-N
XLogP24.76
TPSA391.06 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds10
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002041.57
LogP ≤ 524.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

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Launch Full Analysis

Related Compounds

(4S)-2-amino-4-(5-bromothiophen-2-yl)-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 92844389
2-amino-1-(3-chloro-2-methylphenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4693725
(4R)-2-amino-4-(4-bromothiophen-2-yl)-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1041410
2-amino-1-(3-chloro-2-methylphenyl)-4-[5-[(4-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3271373
2-amino-4-[5-[(4-chloro-2-methylphenoxy)methyl]-2,4-dimethylphenyl]-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3624854
2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-1-(2-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3351237
(4S)-2-amino-4-(4-fluorophenyl)-1-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 7123120
2-amino-1-(4-chloro-2-nitrophenyl)-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3644733
4-(2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl)benzenesulfonamide
CID 4691345
2-amino-4-(5-bromothiophen-2-yl)-1-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4681821
2-amino-1-(2-chloro-4-nitrophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile;ethanol
CID 126477450
2-amino-1-(2-cyanophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3241512

Frequently Asked Questions

What is the IUPAC name of pentakis(2-amino-1-(3-chloro-2-methylphenyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile);ethanol?
The IUPAC name of pentakis(2-amino-1-(3-chloro-2-methylphenyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile);ethanol (CID 163332777) is pentakis(2-amino-1-(3-chloro-2-methylphenyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile);ethanol.
What is the SMILES notation for pentakis(2-amino-1-(3-chloro-2-methylphenyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile);ethanol?
The canonical SMILES for pentakis(2-amino-1-(3-chloro-2-methylphenyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile);ethanol is CCO.CCO.Cc1c(Cl)cccc1N1C(N)=C(C#N)C(c2ccccc2)C2=C1CCCC2=O.Cc1c(Cl)cccc1N1C(N)=C(C#N)C(c2ccccc2)C2=C1CCCC2=O.Cc1c(Cl)cccc1N1C(N)=C(C#N)C(c2ccccc2)C2=C1CCCC2=O.Cc1c(Cl)cccc1N1C(N)=C(C#N)C(c2ccccc2)C2=C1CCCC2=O.Cc1c(Cl)cccc1N1C(N)=C(C#N)C(c2ccccc2)C2=C1CCCC2=O.
What is the InChIKey of pentakis(2-amino-1-(3-chloro-2-methylphenyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile);ethanol?
The InChIKey is BPNSHRGMBRJWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/5C23H20ClN3O.2C2H6O/c5*1-14-17(24)9-5-10-18(14)27-19-11-6-12-20(28)22(19)21(16(13-25)23(27)26)15-7-3-2-4-8-15;2*1-2-3/h5*2-5,7-10,21H,6,11-12,26H2,1H3;2*3H,2H2,1H3.
What are the key properties of pentakis(2-amino-1-(3-chloro-2-methylphenyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile);ethanol?
pentakis(2-amino-1-(3-chloro-2-methylphenyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile);ethanol has a molecular weight of 2041.57 g/mol, XLogP of 24.76, 10 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(2-amino-1-(3-chloro-2-methylphenyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile);ethanol is sourced from PubChem (CID 163332777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).