3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2,2-dimethylpropanoic acid;2-[[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid;3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2-methylpropanoic acid;2-[[4-(4-cyanophenyl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid;2-[8-(4-cyanophenyl)quinazolin-2-yl]sulfanyl-2-methylpropanoic acid

C110H81N13O12S — CID 157227338

IUPAC3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2,2-dimethylpropanoic acid;2-[[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid;3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2-methylpropanoic acid;2-[[4-(4-cyanophenyl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid;2-[8-(4-cyanophenyl)quinazolin-2-yl]sulfanyl-2-methylpropanoic acid
SMILESCC(C)(Cc1ccc2cncc(-c3ccc(C#N)c4ccccc34)c2c1)C(=O)O.CC(C)(Sc1ncc2cccc(-c3ccc(C#N)cc3)c2n1)C(=O)O.CC(Cc1ccc2cncc(-c3ccc(C#N)c4ccccc34)c2c1)C(=O)O.CN(C(=O)C(=O)O)c1ccc2cncc(-c3ccc(C#N)c4ccccc34)c2c1.CN(C(=O)C(=O)O)c1ccc2cncc(-c3ccc(C#N)cc3)c2c1
InChIInChI=1S/C25H20N2O2.C24H18N2O2.C23H15N3O3.C19H13N3O3.C19H15N3O2S/c1-25(2,24(28)29)12-16-7-8-18-14-27-15-23(22(18)11-16)21-10-9-17(13-26)19-5-3-4-6-20(19)21;1-15(24(27)28)10-16-6-7-18-13-26-14-23(22(18)11-16)21-9-8-17(12-25)19-4-2-3-5-20(19)21;1-26(22(27)23(28)29)16-8-6-15-12-25-13-21(20(15)10-16)19-9-7-14(11-24)17-4-2-3-5-18(17)19;1-22(18(23)19(24)25)15-7-6-14-10-21-11-17(16(14)8-15)13-4-2-12(9-20)3-5-13;1-19(2,17(23)24)25-18-21-11-14-4-3-5-15(16(14)22-18)13-8-6-12(10-20)7-9-13/h3-11,14-15H,12H2,1-2H3,(H,28,29);2-9,11,13-15H,10H2,1H3,(H,27,28);2-10,12-13H,1H3,(H,28,29);2-8,10-11H,1H3,(H,24,25);3-9,11H,1-2H3,(H,23,24)
InChIKeyATRPFGYRLILRRN-UHFFFAOYSA-N
MW1809.00 g/mol
LogP21.69
Rot. Bonds16

About 3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2,2-dimethylpropanoic acid;2-[[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid;3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2-methylpropanoic acid;2-[[4-(4-cyanophenyl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid;2-[8-(4-cyanophenyl)quinazolin-2-yl]sulfanyl-2-methylpropanoic acid

3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2,2-dimethylpropanoic acid;2-[[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid;3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2-methylpropanoic acid;2-[[4-(4-cyanophenyl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid;2-[8-(4-cyanophenyl)quinazolin-2-yl]sulfanyl-2-methylpropanoic acid (PubChem CID 157227338) has the molecular formula C110H81N13O12S and a molecular weight of 1809.00 g/mol. Its IUPAC name is 3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2,2-dimethylpropanoic acid;2-[[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid;3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2-methylpropanoic acid;2-[[4-(4-cyanophenyl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid;2-[8-(4-cyanophenyl)quinazolin-2-yl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2,2-dimethylpropanoic acid;2-[[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid;3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2-methylpropanoic acid;2-[[4-(4-cyanophenyl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid;2-[8-(4-cyanophenyl)quinazolin-2-yl]sulfanyl-2-methylpropanoic acid
PubChem CID157227338
Molecular FormulaC110H81N13O12S
Molecular Weight1809.00 g/mol
Exact Mass1807.58
IUPAC Name3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2,2-dimethylpropanoic acid;2-[[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid;3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2-methylpropanoic acid;2-[[4-(4-cyanophenyl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid;2-[8-(4-cyanophenyl)quinazolin-2-yl]sulfanyl-2-methylpropanoic acid
SMILESCC(C)(Cc1ccc2cncc(-c3ccc(C#N)c4ccccc34)c2c1)C(=O)O.CC(C)(Sc1ncc2cccc(-c3ccc(C#N)cc3)c2n1)C(=O)O.CC(Cc1ccc2cncc(-c3ccc(C#N)c4ccccc34)c2c1)C(=O)O.CN(C(=O)C(=O)O)c1ccc2cncc(-c3ccc(C#N)c4ccccc34)c2c1.CN(C(=O)C(=O)O)c1ccc2cncc(-c3ccc(C#N)cc3)c2c1
InChIInChI=1S/C25H20N2O2.C24H18N2O2.C23H15N3O3.C19H13N3O3.C19H15N3O2S/c1-25(2,24(28)29)12-16-7-8-18-14-27-15-23(22(18)11-16)21-10-9-17(13-26)19-5-3-4-6-20(19)21;1-15(24(27)28)10-16-6-7-18-13-26-14-23(22(18)11-16)21-9-8-17(12-25)19-4-2-3-5-20(19)21;1-26(22(27)23(28)29)16-8-6-15-12-25-13-21(20(15)10-16)19-9-7-14(11-24)17-4-2-3-5-18(17)19;1-22(18(23)19(24)25)15-7-6-14-10-21-11-17(16(14)8-15)13-4-2-12(9-20)3-5-13;1-19(2,17(23)24)25-18-21-11-14-4-3-5-15(16(14)22-18)13-8-6-12(10-20)7-9-13/h3-11,14-15H,12H2,1-2H3,(H,28,29);2-9,11,13-15H,10H2,1H3,(H,27,28);2-10,12-13H,1H3,(H,28,29);2-8,10-11H,1H3,(H,24,25);3-9,11H,1-2H3,(H,23,24)
InChIKeyATRPFGYRLILRRN-UHFFFAOYSA-N
XLogP21.69
TPSA423.41 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001809.00
LogP ≤ 521.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2,2-dimethylpropanoic acid;2-[[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid;3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2-methylpropanoic acid;2-[[4-(4-cyanophenyl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid;2-[8-(4-cyanophenyl)quinazolin-2-yl]sulfanyl-2-methylpropanoic acid with MolForge

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Related Compounds

2-[[4-(4-cyanophenyl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid
CID 122582124
methyl 3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2,2-dimethylpropanoate
CID 122582211
4-[6-(2,2-dimethylbut-3-enyl)isoquinolin-4-yl]naphthalene-1-carbonitrile
CID 146653930
(2R)-2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoic acid
CID 122582114
3-(6-cyanonaphthalen-2-yl)-2,2-dimethylpropanoic acid
CID 150624746
3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropanoic acid;3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoic acid;2-[7-(4-cyanophenyl)thieno[3,2-c]pyridin-2-yl]acetic acid;3-[7-(4-cyanophenyl)thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropanoic acid;3-[4-[(2,6-dichlorophenyl)methyl]-1-benzothiophen-2-yl]propanoic acid;3-[7-[(2,6-dichlorophenyl)methyl]-1-benzothiophen-2-yl]propanoic acid
CID 162088401
4-[4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]isoquinoline
CID 130264340
4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]fluoranthen-3-yl]naphthalene-1-carbonitrile
CID 165376112
4-[5-fluoro-2-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]phenyl]benzonitrile;methane;4-[4-(2-methylpentan-2-ylsulfanyl)-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]-3-pyridinyl]benzonitrile
CID 158879437
ethyl 3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]-2-methylpropanoate
CID 122582158
4-phenylisoquinoline;quinoline-3-carbonitrile
CID 174493655
4-cyano-N-[(4-cyano-3-naphthalen-1-ylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 142094132

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2,2-dimethylpropanoic acid;2-[[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid;3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2-methylpropanoic acid;2-[[4-(4-cyanophenyl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid;2-[8-(4-cyanophenyl)quinazolin-2-yl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2,2-dimethylpropanoic acid;2-[[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid;3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2-methylpropanoic acid;2-[[4-(4-cyanophenyl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid;2-[8-(4-cyanophenyl)quinazolin-2-yl]sulfanyl-2-methylpropanoic acid (CID 157227338) is 3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2,2-dimethylpropanoic acid;2-[[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid;3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2-methylpropanoic acid;2-[[4-(4-cyanophenyl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid;2-[8-(4-cyanophenyl)quinazolin-2-yl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2,2-dimethylpropanoic acid;2-[[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid;3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2-methylpropanoic acid;2-[[4-(4-cyanophenyl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid;2-[8-(4-cyanophenyl)quinazolin-2-yl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2,2-dimethylpropanoic acid;2-[[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid;3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2-methylpropanoic acid;2-[[4-(4-cyanophenyl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid;2-[8-(4-cyanophenyl)quinazolin-2-yl]sulfanyl-2-methylpropanoic acid is CC(C)(Cc1ccc2cncc(-c3ccc(C#N)c4ccccc34)c2c1)C(=O)O.CC(C)(Sc1ncc2cccc(-c3ccc(C#N)cc3)c2n1)C(=O)O.CC(Cc1ccc2cncc(-c3ccc(C#N)c4ccccc34)c2c1)C(=O)O.CN(C(=O)C(=O)O)c1ccc2cncc(-c3ccc(C#N)c4ccccc34)c2c1.CN(C(=O)C(=O)O)c1ccc2cncc(-c3ccc(C#N)cc3)c2c1.
What is the InChIKey of 3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2,2-dimethylpropanoic acid;2-[[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid;3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2-methylpropanoic acid;2-[[4-(4-cyanophenyl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid;2-[8-(4-cyanophenyl)quinazolin-2-yl]sulfanyl-2-methylpropanoic acid?
The InChIKey is ATRPFGYRLILRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O2.C24H18N2O2.C23H15N3O3.C19H13N3O3.C19H15N3O2S/c1-25(2,24(28)29)12-16-7-8-18-14-27-15-23(22(18)11-16)21-10-9-17(13-26)19-5-3-4-6-20(19)21;1-15(24(27)28)10-16-6-7-18-13-26-14-23(22(18)11-16)21-9-8-17(12-25)19-4-2-3-5-20(19)21;1-26(22(27)23(28)29)16-8-6-15-12-25-13-21(20(15)10-16)19-9-7-14(11-24)17-4-2-3-5-18(17)19;1-22(18(23)19(24)25)15-7-6-14-10-21-11-17(16(14)8-15)13-4-2-12(9-20)3-5-13;1-19(2,17(23)24)25-18-21-11-14-4-3-5-15(16(14)22-18)13-8-6-12(10-20)7-9-13/h3-11,14-15H,12H2,1-2H3,(H,28,29);2-9,11,13-15H,10H2,1H3,(H,27,28);2-10,12-13H,1H3,(H,28,29);2-8,10-11H,1H3,(H,24,25);3-9,11H,1-2H3,(H,23,24).
What are the key properties of 3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2,2-dimethylpropanoic acid;2-[[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid;3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2-methylpropanoic acid;2-[[4-(4-cyanophenyl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid;2-[8-(4-cyanophenyl)quinazolin-2-yl]sulfanyl-2-methylpropanoic acid?
3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2,2-dimethylpropanoic acid;2-[[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid;3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2-methylpropanoic acid;2-[[4-(4-cyanophenyl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid;2-[8-(4-cyanophenyl)quinazolin-2-yl]sulfanyl-2-methylpropanoic acid has a molecular weight of 1809.00 g/mol, XLogP of 21.69, 16 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2,2-dimethylpropanoic acid;2-[[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid;3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2-methylpropanoic acid;2-[[4-(4-cyanophenyl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid;2-[8-(4-cyanophenyl)quinazolin-2-yl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 157227338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).