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

C122H131N15O3S — CID 157182582

IUPAC1,2,3,4,4a,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
SMILESC.C.C1CCC2NCCCC2C1.C1CCNCC1.Cn1cc(-c2ccccc2)nn1.O=C(O)Cc1ccc(-c2ccccc2)cc1.c1c[nH]cn1.c1ccc(-c2ccccc2)cc1.c1ccc2[nH]ccc2c1.c1ccc2ccccc2c1.c1ccc2n[nH]nc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccncc1.c1cnc2c(c1)CCCC2
InChIInChI=1S/C14H12O2.C12H10.C10H8.C9H9N3.C9H17N.C9H11N.C9H7N.C8H7N.C8H6O.C7H5NS.C6H5N3.C6H6.C5H11N.C5H5N.C3H4N2.2CH4/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;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;3*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-9-8-6;3*1-2-4-6-5-3-1;1-2-5-3-4-1;;/h1-9H,10H2,(H,15,16);1-10H;1-8H;2-7H,1H3;8-10H,1-7H2;3,5,7H,1-2,4,6H2;1-7H;1-6,9H;1-6H;1-5H;1-4H,(H,7,8,9);1-6H;6H,1-5H2;1-5H;1-3H,(H,4,5);2*1H4
InChIKeyAOSVWGCZVBBVHT-UHFFFAOYSA-N
MW1887.56 g/mol
LogP29.84
Rot. Bonds5

About 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

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 (PubChem CID 157182582) has the molecular formula C122H131N15O3S and a molecular weight of 1887.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,2,3,4,4a,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
PubChem CID157182582
Molecular FormulaC122H131N15O3S
Molecular Weight1887.56 g/mol
Exact Mass1886.03
IUPAC Name1,2,3,4,4a,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
SMILESC.C.C1CCC2NCCCC2C1.C1CCNCC1.Cn1cc(-c2ccccc2)nn1.O=C(O)Cc1ccc(-c2ccccc2)cc1.c1c[nH]cn1.c1ccc(-c2ccccc2)cc1.c1ccc2[nH]ccc2c1.c1ccc2ccccc2c1.c1ccc2n[nH]nc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccncc1.c1cnc2c(c1)CCCC2
InChIInChI=1S/C14H12O2.C12H10.C10H8.C9H9N3.C9H17N.C9H11N.C9H7N.C8H7N.C8H6O.C7H5NS.C6H5N3.C6H6.C5H11N.C5H5N.C3H4N2.2CH4/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;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;3*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-9-8-6;3*1-2-4-6-5-3-1;1-2-5-3-4-1;;/h1-9H,10H2,(H,15,16);1-10H;1-8H;2-7H,1H3;8-10H,1-7H2;3,5,7H,1-2,4,6H2;1-7H;1-6,9H;1-6H;1-5H;1-4H,(H,7,8,9);1-6H;6H,1-5H2;1-5H;1-3H,(H,4,5);2*1H4
InChIKeyAOSVWGCZVBBVHT-UHFFFAOYSA-N
XLogP29.84
TPSA242.81 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001887.56
LogP ≤ 529.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze 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 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
1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;cinnoline;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indazole;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;ethane;1H-imidazo[4,5-b]pyridine;1H-indazole;quinazoline;quinoline;quinoxaline;1,2,3,4-tetrahydrobenzo[g]quinoline;1,2,3,4-tetrahydrocinnoline;1,2,3,4-tetrahydroquinazoline;bis(1,2,3,4-tetrahydroquinoline)
CID 157055905
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
acetic acid;1-benzofuran;1-benzothiophene;ethane;5-(hydroperoxymethyl)-1H-pyrazole-3-carboxylic acid;3-(hydroperoxymethyl)-1H-pyrrole;isoquinoline;methane;1H-pyrazole-5-carboxylic acid;quinazoline;quinoline;quinoxaline
CID 157101211
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
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
1-propan-2-ylbenzimidazole;3-propan-2-yl-1H-benzimidazol-2-one;3-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzothiophene;1-propan-2-ylbenzotriazole;1-propan-2-ylindazole;3-propan-2-yl-2H-indazole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;1-propan-2-ylpyrrolo[2,3-c]pyridine;1-propan-2-ylpyrrolo[3,2-c]pyridine
CID 157186752
1H-benzimidazole;1-benzofuran;1-benzothiophene;2H-benzotriazole;imidazo[1,2-a]pyridine;1H-imidazo[4,5-b]pyridine;3H-imidazo[4,5-c]pyridine;bis(1H-indazole);1H-indole;indolizine;2H-isoindole;7H-purine;1H-pyrazolo[4,5-b]pyridine;1H-pyrazolo[5,4-b]pyridine;1H-pyrazolo[4,5-c]pyridine;1H-pyrazolo[5,4-c]pyridine;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[3,2-b]pyridine;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine
CID 157189729
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;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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C1CCC2NCCCC2C1.C1CCNCC1.Cn1cc(-c2ccccc2)nn1.O=C(O)Cc1ccc(-c2ccccc2)cc1.c1c[nH]cn1.c1ccc(-c2ccccc2)cc1.c1ccc2[nH]ccc2c1.c1ccc2ccccc2c1.c1ccc2n[nH]nc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccncc1.c1cnc2c(c1)CCCC2.
What is the InChIKey of 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?
The InChIKey is AOSVWGCZVBBVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2.C12H10.C10H8.C9H9N3.C9H17N.C9H11N.C9H7N.C8H7N.C8H6O.C7H5NS.C6H5N3.C6H6.C5H11N.C5H5N.C3H4N2.2CH4/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;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;3*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-9-8-6;3*1-2-4-6-5-3-1;1-2-5-3-4-1;;/h1-9H,10H2,(H,15,16);1-10H;1-8H;2-7H,1H3;8-10H,1-7H2;3,5,7H,1-2,4,6H2;1-7H;1-6,9H;1-6H;1-5H;1-4H,(H,7,8,9);1-6H;6H,1-5H2;1-5H;1-3H,(H,4,5);2*1H4.
What are the key properties of 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?
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 has a molecular weight of 1887.56 g/mol, XLogP of 29.84, 5 rotatable bonds, 6 hydrogen bond donors, and 15 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;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 is sourced from PubChem (CID 157182582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).