1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;benzene;1-benzofuran;1,3-benzothiazole;1,1'-biphenyl;1H-imidazole;1H-indole;3H-indole;methane;methyl 2-(4-phenylphenyl)acetate;1-methyl-4-phenyltriazole;naphthalene;piperidine;pyridine;quinoline

C126H164N12O3S — CID 157158833

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;benzene;1-benzofuran;1,3-benzothiazole;1,1'-biphenyl;1H-imidazole;1H-indole;3H-indole;methane;methyl 2-(4-phenylphenyl)acetate;1-methyl-4-phenyltriazole;naphthalene;piperidine;pyridine;quinoline
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C1=Nc2ccccc2C1.C1CCC2NCCCC2C1.C1CCNCC1.COC(=O)Cc1ccc(-c2ccccc2)cc1.Cn1cc(-c2ccccc2)nn1.c1c[nH]cn1.c1ccc(-c2ccccc2)cc1.c1ccc2[nH]ccc2c1.c1ccc2ccccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccncc1
InChIInChI=1S/C15H14O2.C12H10.C10H8.C9H9N3.C9H17N.C9H7N.2C8H7N.C8H6O.C7H5NS.C6H6.C5H11N.C5H5N.C3H4N2.12CH4/c1-17-15(16)11-12-7-9-14(10-8-12)13-5-3-2-4-6-13;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-10-8-4-3-7-9(10)5-1;1-12-7-9(10-11-12)8-5-3-2-4-6-8;2*1-2-6-9-8(4-1)5-3-7-10-9;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;3*1-2-4-6-5-3-1;1-2-5-3-4-1;;;;;;;;;;;;/h2-10H,11H2,1H3;1-10H;1-8H;2-7H,1H3;8-10H,1-7H2;1-7H;1-4,6H,5H2;1-6,9H;1-6H;1-5H;1-6H;6H,1-5H2;1-5H;1-3H,(H,4,5);12*1H4
InChIKeyAMDATRNJEYVXRY-UHFFFAOYSA-N
MW1926.85 g/mol
LogP35.32
Rot. Bonds5

About 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;benzene;1-benzofuran;1,3-benzothiazole;1,1'-biphenyl;1H-imidazole;1H-indole;3H-indole;methane;methyl 2-(4-phenylphenyl)acetate;1-methyl-4-phenyltriazole;naphthalene;piperidine;pyridine;quinoline

1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;benzene;1-benzofuran;1,3-benzothiazole;1,1'-biphenyl;1H-imidazole;1H-indole;3H-indole;methane;methyl 2-(4-phenylphenyl)acetate;1-methyl-4-phenyltriazole;naphthalene;piperidine;pyridine;quinoline (PubChem CID 157158833) has the molecular formula C126H164N12O3S and a molecular weight of 1926.85 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;benzene;1-benzofuran;1,3-benzothiazole;1,1'-biphenyl;1H-imidazole;1H-indole;3H-indole;methane;methyl 2-(4-phenylphenyl)acetate;1-methyl-4-phenyltriazole;naphthalene;piperidine;pyridine;quinoline.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;benzene;1-benzofuran;1,3-benzothiazole;1,1'-biphenyl;1H-imidazole;1H-indole;3H-indole;methane;methyl 2-(4-phenylphenyl)acetate;1-methyl-4-phenyltriazole;naphthalene;piperidine;pyridine;quinoline
PubChem CID157158833
Molecular FormulaC126H164N12O3S
Molecular Weight1926.85 g/mol
Exact Mass1925.28
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;benzene;1-benzofuran;1,3-benzothiazole;1,1'-biphenyl;1H-imidazole;1H-indole;3H-indole;methane;methyl 2-(4-phenylphenyl)acetate;1-methyl-4-phenyltriazole;naphthalene;piperidine;pyridine;quinoline
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C1=Nc2ccccc2C1.C1CCC2NCCCC2C1.C1CCNCC1.COC(=O)Cc1ccc(-c2ccccc2)cc1.Cn1cc(-c2ccccc2)nn1.c1c[nH]cn1.c1ccc(-c2ccccc2)cc1.c1ccc2[nH]ccc2c1.c1ccc2ccccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccncc1
InChIInChI=1S/C15H14O2.C12H10.C10H8.C9H9N3.C9H17N.C9H7N.2C8H7N.C8H6O.C7H5NS.C6H6.C5H11N.C5H5N.C3H4N2.12CH4/c1-17-15(16)11-12-7-9-14(10-8-12)13-5-3-2-4-6-13;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-10-8-4-3-7-9(10)5-1;1-12-7-9(10-11-12)8-5-3-2-4-6-8;2*1-2-6-9-8(4-1)5-3-7-10-9;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;3*1-2-4-6-5-3-1;1-2-5-3-4-1;;;;;;;;;;;;/h2-10H,11H2,1H3;1-10H;1-8H;2-7H,1H3;8-10H,1-7H2;1-7H;1-4,6H,5H2;1-6,9H;1-6H;1-5H;1-6H;6H,1-5H2;1-5H;1-3H,(H,4,5);12*1H4
InChIKeyAMDATRNJEYVXRY-UHFFFAOYSA-N
XLogP35.32
TPSA189.71 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001926.85
LogP ≤ 535.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;benzene;1-benzofuran;1,3-benzothiazole;1,1'-biphenyl;1H-imidazole;1H-indole;3H-indole;methane;methyl 2-(4-phenylphenyl)acetate;1-methyl-4-phenyltriazole;naphthalene;piperidine;pyridine;quinoline with MolForge

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Related Compounds

tert-butylbenzene;bis(6-tert-butyl-1H-benzimidazole);1-tert-butylcyclopenta-1,3-diene;bis(2-tert-butylcyclopenta-1,3-diene);4-tert-butyl-1,1-difluorocyclohexane;bis(2-tert-butylfuran);3-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylnaphthalene;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyrrole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;6-tert-butylquinoline;2-tert-butylthiophene;2-methylpropane;piperidine
CID 157716365
2-[1-(1H-benzimidazol-2-yl)-2-(1-benzofuran-2-yl)-1-(1H-benzotriazol-4-yl)-5-isoquinolin-1-yl-4-quinolin-2-ylthiophen-3-yl]-1,3-benzothiazole
CID 141089332
bis(1H-benzimidazole);1-benzofuran;1-benzothiophene;2H-benzotriazole;1H-imidazo[4,5-b]pyridine;3H-imidazo[4,5-c]pyridine;1H-indole;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[3,2-b]pyridine;5H-pyrrolo[3,4-b]pyridine;7H-pyrrolo[3,4-b]pyridine;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine;1H-pyrrolo[3,4-c]pyridine;3H-pyrrolo[3,4-c]pyridine
CID 157054861
benzene;bis(1-benzofuran);1-benzothiophene;7H-cyclopenta[b]pyrazine;bis(5H-cyclopenta[b]pyridine);bis(7H-cyclopenta[b]pyridine);bis(5H-cyclopenta[c]pyridine);bis(7H-cyclopenta[c]pyridine);7H-cyclopenta[d]pyrimidine;ethane;bis(1H-indene);bis(3H-indole);naphthalene;quinoline;bis(thieno[2,3-b]pyridine)
CID 157070988
1H-benzimidazol-3-ium;1-benzofuran;1,3-benzothiazole;furan;1H-imidazole;1H-indazole;2-methylisoindole-1,3-dione;1,5-naphthyridine;1H-pyrazole;pyridine;1,3-thiazole;1H-1,2,4-triazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium
CID 157077013
5-propan-2-yl-1-benzofuran;bis(5-propan-2-yl-1,3-benzothiazole);bis(6-propan-2-yl-1,3-benzothiazole);5-propan-2-yl-1H-indazole;bis(6-propan-2-yl-1H-indazole);6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;2-propan-2-ylquinazoline;6-propan-2-ylquinazoline;7-propan-2-ylquinazoline;2-propan-2-ylquinoline;6-propan-2-ylquinoline;7-propan-2-ylquinoline
CID 157085276
2-phenyl-5-propan-2-ylpyrazine;2-phenyl-3-propan-2-ylpyridine;5-phenyl-2-propan-2-ylpyridine;3-phenyl-2-propan-2-yl-1H-pyrrole;2-phenyl-5-propan-2-yl-1,3-thiazole;2-phenyl-4-propan-2-ylthiophene;2-(4-propan-2-ylphenyl)furan;2-(4-propan-2-ylphenyl)pyridine;4-(3-propan-2-ylphenyl)pyridine;5-(4-propan-2-ylphenyl)pyrimidine;3-(4-propan-2-ylphenyl)-1H-pyrrole;2-(4-propan-2-ylphenyl)-1,3-thiazole
CID 157099887
benzene;1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;furan;bis(1H-imidazole);1H-indazole;1H-indole;isoquinoline;(2-methylpropane);naphthalene;1,3,4-oxadiazole;bis(1,3-oxazole);phthalazine;pyrazine;bis(pyridine);bis(pyrimidine);bis(1H-pyrrole);quinazoline;quinoline;quinoxaline;1,3,4-thiadiazole;bis(1,3-thiazole);thiophene;bis(1H-1,2,4-triazole)
CID 157121845
bis(1-benzofuran);bis(1-benzothiophene);bis(1,3-dihydroindol-2-one);1H-imidazole;bis(1H-indazole);bis(1H-indole);1-methylpiperidine;icosakis(2-methylpropane);1,3-oxazole;pyridine;1H-pyridin-2-one;1H-pyrrole;quinoline;1,3-thiazole;thiophene
CID 157160092
1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;benzene;1-benzofuran;1,3-benzothiazole;2H-benzotriazole;1,1'-biphenyl;1H-imidazole;1H-indole;methane;1-methyl-4-phenyltriazole;naphthalene;2-(4-phenylphenyl)acetic acid;piperidine;pyridine;quinoline;5,6,7,8-tetrahydroquinoline
CID 157182582
benzene;bis(1-benzofuran);1-benzothiophene;7H-cyclopenta[b]pyrazine;bis(5H-cyclopenta[b]pyridine);bis(7H-cyclopenta[b]pyridine);bis(5H-cyclopenta[c]pyridine);bis(7H-cyclopenta[c]pyridine);7H-cyclopenta[d]pyrimidine;ethane;bis(1H-indene);bis(3H-indole);methane;naphthalene;quinoline;bis(thieno[2,3-b]pyridine)
CID 157192796
1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;benzene;1-benzofuran;1,3-benzothiazole;1,1'-biphenyl;1H-imidazole;1H-indole;3H-indole;methyl 2-(4-phenylphenyl)acetate;1-methyl-4-phenyltriazole;naphthalene;piperidine;bis(pyridine);quinoline
CID 157200309

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;benzene;1-benzofuran;1,3-benzothiazole;1,1'-biphenyl;1H-imidazole;1H-indole;3H-indole;methane;methyl 2-(4-phenylphenyl)acetate;1-methyl-4-phenyltriazole;naphthalene;piperidine;pyridine;quinoline?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;benzene;1-benzofuran;1,3-benzothiazole;1,1'-biphenyl;1H-imidazole;1H-indole;3H-indole;methane;methyl 2-(4-phenylphenyl)acetate;1-methyl-4-phenyltriazole;naphthalene;piperidine;pyridine;quinoline (CID 157158833) is 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;benzene;1-benzofuran;1,3-benzothiazole;1,1'-biphenyl;1H-imidazole;1H-indole;3H-indole;methane;methyl 2-(4-phenylphenyl)acetate;1-methyl-4-phenyltriazole;naphthalene;piperidine;pyridine;quinoline.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;benzene;1-benzofuran;1,3-benzothiazole;1,1'-biphenyl;1H-imidazole;1H-indole;3H-indole;methane;methyl 2-(4-phenylphenyl)acetate;1-methyl-4-phenyltriazole;naphthalene;piperidine;pyridine;quinoline?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;benzene;1-benzofuran;1,3-benzothiazole;1,1'-biphenyl;1H-imidazole;1H-indole;3H-indole;methane;methyl 2-(4-phenylphenyl)acetate;1-methyl-4-phenyltriazole;naphthalene;piperidine;pyridine;quinoline is C.C.C.C.C.C.C.C.C.C.C.C.C1=Nc2ccccc2C1.C1CCC2NCCCC2C1.C1CCNCC1.COC(=O)Cc1ccc(-c2ccccc2)cc1.Cn1cc(-c2ccccc2)nn1.c1c[nH]cn1.c1ccc(-c2ccccc2)cc1.c1ccc2[nH]ccc2c1.c1ccc2ccccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccncc1.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;benzene;1-benzofuran;1,3-benzothiazole;1,1'-biphenyl;1H-imidazole;1H-indole;3H-indole;methane;methyl 2-(4-phenylphenyl)acetate;1-methyl-4-phenyltriazole;naphthalene;piperidine;pyridine;quinoline?
The InChIKey is AMDATRNJEYVXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2.C12H10.C10H8.C9H9N3.C9H17N.C9H7N.2C8H7N.C8H6O.C7H5NS.C6H6.C5H11N.C5H5N.C3H4N2.12CH4/c1-17-15(16)11-12-7-9-14(10-8-12)13-5-3-2-4-6-13;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-10-8-4-3-7-9(10)5-1;1-12-7-9(10-11-12)8-5-3-2-4-6-8;2*1-2-6-9-8(4-1)5-3-7-10-9;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;3*1-2-4-6-5-3-1;1-2-5-3-4-1;;;;;;;;;;;;/h2-10H,11H2,1H3;1-10H;1-8H;2-7H,1H3;8-10H,1-7H2;1-7H;1-4,6H,5H2;1-6,9H;1-6H;1-5H;1-6H;6H,1-5H2;1-5H;1-3H,(H,4,5);12*1H4.
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;benzene;1-benzofuran;1,3-benzothiazole;1,1'-biphenyl;1H-imidazole;1H-indole;3H-indole;methane;methyl 2-(4-phenylphenyl)acetate;1-methyl-4-phenyltriazole;naphthalene;piperidine;pyridine;quinoline?
1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;benzene;1-benzofuran;1,3-benzothiazole;1,1'-biphenyl;1H-imidazole;1H-indole;3H-indole;methane;methyl 2-(4-phenylphenyl)acetate;1-methyl-4-phenyltriazole;naphthalene;piperidine;pyridine;quinoline has a molecular weight of 1926.85 g/mol, XLogP of 35.32, 5 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;benzene;1-benzofuran;1,3-benzothiazole;1,1'-biphenyl;1H-imidazole;1H-indole;3H-indole;methane;methyl 2-(4-phenylphenyl)acetate;1-methyl-4-phenyltriazole;naphthalene;piperidine;pyridine;quinoline is sourced from PubChem (CID 157158833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).