3H-1,3-benzoxazol-2-one;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;5H-cyclopenta[c]pyridine;7H-cyclopenta[c]pyridine;1,4-dihydropyridine;(2,2-dimethylpropane);imidazo[1,2-a]pyridine;1H-imidazole;isoquinoline;3H-pyrazole;1H-pyrazolo[5,4-c]pyridine;pyridine;1H-pyridin-2-one;bis(pyrido[2,3-b]pyrazine);pyrido[3,4-b]pyrazine;pyrimidine;pyrrolidin-2-one;3H-pyrrolo[3,2-b]pyridine;7H-pyrrolo[3,4-b]pyridine;2H-pyrrolo[3,4-c]pyridine;3H-pyrrolo[3,2-c]pyridine;quinoline;1,2-thiazole;thiophene

C308H478N42O4S2 — CID 158874661

IUPAC3H-1,3-benzoxazol-2-one;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;5H-cyclopenta[c]pyridine;7H-cyclopenta[c]pyridine;1,4-dihydropyridine;(2,2-dimethylpropane);imidazo[1,2-a]pyridine;1H-imidazole;isoquinoline;3H-pyrazole;1H-pyrazolo[5,4-c]pyridine;pyridine;1H-pyridin-2-one;bis(pyrido[2,3-b]pyrazine);pyrido[3,4-b]pyrazine;pyrimidine;pyrrolidin-2-one;3H-pyrrolo[3,2-b]pyridine;7H-pyrrolo[3,4-b]pyridine;2H-pyrrolo[3,4-c]pyridine;3H-pyrrolo[3,2-c]pyridine;quinoline;1,2-thiazole;thiophene
SMILESC1=CN=NC1.C1=CNC=CC1.C1=Cc2cccnc2C1.C1=Cc2ccncc2C1.C1=Cc2cnccc2C1.C1=Cc2ncccc2C1.C1=NCc2ncccc21.C1=Nc2cccnc2C1.C1=Nc2ccncc2C1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.O=C1CCCN1.O=c1[nH]c2ccccc2o1.O=c1cccc[nH]1.c1c[nH]cn1.c1cc2c[nH]cc2cn1.c1cc2cn[nH]c2cn1.c1cc2nccnc2cn1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccn2ccnc2c1.c1ccncc1.c1ccsc1.c1cnc2nccnc2c1.c1cnc2nccnc2c1.c1cncnc1.c1cnsc1
InChIInChI=1S/4C9H7N.4C8H7N.3C7H5N3.5C7H6N2.C7H5NO2.C6H5N3.C5H5NO.C5H7N.C5H5N.27C5H12.C4H4N2.C4H7NO.C4H4S.2C3H4N2.C3H3NS/c2*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-9-7-10-6-5-8(9)3-1;2*1-3-7-4-2-6-9-8(7)5-1;2*1-2-7-4-5-9-6-8(7)3-1;1-2-8-5-7-6(1)9-3-4-10-7;2*1-2-6-7(9-3-1)10-5-4-8-6;1-4-9-7-2-3-8-5-6(1)7;1-2-8-4-7-5-9-3-6(1)7;1-2-6-7(8-4-1)3-5-9-6;1-2-6-4-8-5-7(6)9-3-1;1-2-5-9-6-4-8-7(9)3-1;9-7-8-5-3-1-2-4-6(5)10-7;1-2-7-4-6-5(1)3-8-9-6;7-5-3-1-2-4-6-5;2*1-2-4-6-5-3-1;27*1-5(2,3)4;1-2-5-4-6-3-1;6-4-2-1-3-5-4;1-2-4-5-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1/h4*1-7H;1-2,4-6H,3H2;1-4,6H,5H2;1,3-6H,2H2;1-2,4-6H,3H2;3*1-5H;2-5H,1H2;1-5,9H;1-2,4-5H,3H2;1-4H,5H2;1-6H;1-4H,(H,8,9);1-4H,(H,8,9);1-4H,(H,6,7);2-6H,1H2;1-5H;27*1-4H3;1-4H;1-3H2,(H,5,6);1-4H;1-3H,(H,4,5);1-2H,3H2;1-3H
InChIKeyJCGZVJZWQYMURO-UHFFFAOYSA-N
MW4897.64 g/mol
LogP89.81
Rot. Bonds

About 3H-1,3-benzoxazol-2-one;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;5H-cyclopenta[c]pyridine;7H-cyclopenta[c]pyridine;1,4-dihydropyridine;(2,2-dimethylpropane);imidazo[1,2-a]pyridine;1H-imidazole;isoquinoline;3H-pyrazole;1H-pyrazolo[5,4-c]pyridine;pyridine;1H-pyridin-2-one;bis(pyrido[2,3-b]pyrazine);pyrido[3,4-b]pyrazine;pyrimidine;pyrrolidin-2-one;3H-pyrrolo[3,2-b]pyridine;7H-pyrrolo[3,4-b]pyridine;2H-pyrrolo[3,4-c]pyridine;3H-pyrrolo[3,2-c]pyridine;quinoline;1,2-thiazole;thiophene

3H-1,3-benzoxazol-2-one;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;5H-cyclopenta[c]pyridine;7H-cyclopenta[c]pyridine;1,4-dihydropyridine;(2,2-dimethylpropane);imidazo[1,2-a]pyridine;1H-imidazole;isoquinoline;3H-pyrazole;1H-pyrazolo[5,4-c]pyridine;pyridine;1H-pyridin-2-one;bis(pyrido[2,3-b]pyrazine);pyrido[3,4-b]pyrazine;pyrimidine;pyrrolidin-2-one;3H-pyrrolo[3,2-b]pyridine;7H-pyrrolo[3,4-b]pyridine;2H-pyrrolo[3,4-c]pyridine;3H-pyrrolo[3,2-c]pyridine;quinoline;1,2-thiazole;thiophene (PubChem CID 158874661) has the molecular formula C308H478N42O4S2 and a molecular weight of 4897.64 g/mol. Its IUPAC name is 3H-1,3-benzoxazol-2-one;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;5H-cyclopenta[c]pyridine;7H-cyclopenta[c]pyridine;1,4-dihydropyridine;(2,2-dimethylpropane);imidazo[1,2-a]pyridine;1H-imidazole;isoquinoline;3H-pyrazole;1H-pyrazolo[5,4-c]pyridine;pyridine;1H-pyridin-2-one;bis(pyrido[2,3-b]pyrazine);pyrido[3,4-b]pyrazine;pyrimidine;pyrrolidin-2-one;3H-pyrrolo[3,2-b]pyridine;7H-pyrrolo[3,4-b]pyridine;2H-pyrrolo[3,4-c]pyridine;3H-pyrrolo[3,2-c]pyridine;quinoline;1,2-thiazole;thiophene.

Molecular Properties

Compound Name3H-1,3-benzoxazol-2-one;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;5H-cyclopenta[c]pyridine;7H-cyclopenta[c]pyridine;1,4-dihydropyridine;(2,2-dimethylpropane);imidazo[1,2-a]pyridine;1H-imidazole;isoquinoline;3H-pyrazole;1H-pyrazolo[5,4-c]pyridine;pyridine;1H-pyridin-2-one;bis(pyrido[2,3-b]pyrazine);pyrido[3,4-b]pyrazine;pyrimidine;pyrrolidin-2-one;3H-pyrrolo[3,2-b]pyridine;7H-pyrrolo[3,4-b]pyridine;2H-pyrrolo[3,4-c]pyridine;3H-pyrrolo[3,2-c]pyridine;quinoline;1,2-thiazole;thiophene
PubChem CID158874661
Molecular FormulaC308H478N42O4S2
Molecular Weight4897.64 g/mol
Exact Mass4893.79
IUPAC Name3H-1,3-benzoxazol-2-one;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;5H-cyclopenta[c]pyridine;7H-cyclopenta[c]pyridine;1,4-dihydropyridine;(2,2-dimethylpropane);imidazo[1,2-a]pyridine;1H-imidazole;isoquinoline;3H-pyrazole;1H-pyrazolo[5,4-c]pyridine;pyridine;1H-pyridin-2-one;bis(pyrido[2,3-b]pyrazine);pyrido[3,4-b]pyrazine;pyrimidine;pyrrolidin-2-one;3H-pyrrolo[3,2-b]pyridine;7H-pyrrolo[3,4-b]pyridine;2H-pyrrolo[3,4-c]pyridine;3H-pyrrolo[3,2-c]pyridine;quinoline;1,2-thiazole;thiophene
SMILESC1=CN=NC1.C1=CNC=CC1.C1=Cc2cccnc2C1.C1=Cc2ccncc2C1.C1=Cc2cnccc2C1.C1=Cc2ncccc2C1.C1=NCc2ncccc21.C1=Nc2cccnc2C1.C1=Nc2ccncc2C1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.O=C1CCCN1.O=c1[nH]c2ccccc2o1.O=c1cccc[nH]1.c1c[nH]cn1.c1cc2c[nH]cc2cn1.c1cc2cn[nH]c2cn1.c1cc2nccnc2cn1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccn2ccnc2c1.c1ccncc1.c1ccsc1.c1cnc2nccnc2c1.c1cnc2nccnc2c1.c1cncnc1.c1cnsc1
InChIInChI=1S/4C9H7N.4C8H7N.3C7H5N3.5C7H6N2.C7H5NO2.C6H5N3.C5H5NO.C5H7N.C5H5N.27C5H12.C4H4N2.C4H7NO.C4H4S.2C3H4N2.C3H3NS/c2*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-9-7-10-6-5-8(9)3-1;2*1-3-7-4-2-6-9-8(7)5-1;2*1-2-7-4-5-9-6-8(7)3-1;1-2-8-5-7-6(1)9-3-4-10-7;2*1-2-6-7(9-3-1)10-5-4-8-6;1-4-9-7-2-3-8-5-6(1)7;1-2-8-4-7-5-9-3-6(1)7;1-2-6-7(8-4-1)3-5-9-6;1-2-6-4-8-5-7(6)9-3-1;1-2-5-9-6-4-8-7(9)3-1;9-7-8-5-3-1-2-4-6(5)10-7;1-2-7-4-6-5(1)3-8-9-6;7-5-3-1-2-4-6-5;2*1-2-4-6-5-3-1;27*1-5(2,3)4;1-2-5-4-6-3-1;6-4-2-1-3-5-4;1-2-4-5-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1/h4*1-7H;1-2,4-6H,3H2;1-4,6H,5H2;1,3-6H,2H2;1-2,4-6H,3H2;3*1-5H;2-5H,1H2;1-5,9H;1-2,4-5H,3H2;1-4H,5H2;1-6H;1-4H,(H,8,9);1-4H,(H,8,9);1-4H,(H,6,7);2-6H,1H2;1-5H;27*1-4H3;1-4H;1-3H2,(H,5,6);1-4H;1-3H,(H,4,5);1-2H,3H2;1-3H
InChIKeyJCGZVJZWQYMURO-UHFFFAOYSA-N
XLogP89.81
TPSA607.38 Ų
H-Bond Donors7
H-Bond Acceptors42
Rotatable Bonds
Heavy Atoms356
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004897.64
LogP ≤ 589.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1042

Analyze 3H-1,3-benzoxazol-2-one;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;5H-cyclopenta[c]pyridine;7H-cyclopenta[c]pyridine;1,4-dihydropyridine;(2,2-dimethylpropane);imidazo[1,2-a]pyridine;1H-imidazole;isoquinoline;3H-pyrazole;1H-pyrazolo[5,4-c]pyridine;pyridine;1H-pyridin-2-one;bis(pyrido[2,3-b]pyrazine);pyrido[3,4-b]pyrazine;pyrimidine;pyrrolidin-2-one;3H-pyrrolo[3,2-b]pyridine;7H-pyrrolo[3,4-b]pyridine;2H-pyrrolo[3,4-c]pyridine;3H-pyrrolo[3,2-c]pyridine;quinoline;1,2-thiazole;thiophene with MolForge

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Related Compounds

CID 160796703
CID 160796703
3aH-benzotriazole;1,3-benzodioxole;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;3H-indole;isoquinoline;heptadecakis(2-methylpropane);quinoline;quinoxaline;1,2,3,4-tetrahydroquinoline
CID 157050923
benzene;1H-benzimidazole;1,3-dihydrobenzimidazol-2-one;2,3-dihydro-1-benzofuran;(2,2-dimethylpropane);furan;imidazo[1,2-a]pyridine;bis(imidazo[1,2-b]pyridazine);1H-imidazole;4H-imidazole;1H-indazole;1H-indole;1,3-oxazole;pyrazine;3H-pyrazole;pyrazolo[1,5-a]pyrimidine;pyridine;1H-pyridin-2-one;pyrimidine;1H-pyrrole;2H-pyrrole;1H-pyrrolo[3,2-b]pyridine;quinoline;1,3,4-thiadiazole;1,3-thiazole;thiophene;[1,2,4]triazolo[4,3-a]pyridine
CID 157135557
1-benzofuran;1,3-benzothiazole;3H-1,3-benzothiazol-2-one;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;1,3-dihydroindol-2-one;3,4-dihydro-1H-quinolin-2-one;ethane;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;pyrazolo[1,5-a]pyridine;bis(1H-pyrazolo[3,4-b]pyrazine);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-pyrazolo[3,4-d]pyrimidine;5H-pyrrolo[2,3-b]pyrazine;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[3,2-b]pyridine;1H-pyrrolo[3,2-c]pyridine;2H-triazolo[4,5-b]pyrazine;2H-triazolo[4,5-b]pyridine;2H-triazolo[4,5-c]pyridine;2H-triazolo[4,5-d]pyrimidine
CID 157193808
benzene;cyclohexa-2,4-dien-1-one;5H-cyclopenta[b]pyridine;bis(7H-cyclopenta[b]pyridine);5H-cyclopenta[c]pyridine;6H-cyclopenta[c]pyridine;7H-cyclopenta[c]pyridine;(2,2-dimethylpropane);imidazo[1,2-a]pyridine;isoquinoline;methane;2-methylidene-3H-1,3-benzoxazole;naphthalene;pyridine;bis(pyrido[2,3-b]pyrazine);pyrido[3,4-b]pyrazine;1H-pyrrole;3H-pyrrole;pyrrolidin-2-one;3H-pyrrolo[3,2-b]pyridine;2H-pyrrolo[2,3-c]pyridine;3H-pyrrolo[3,2-c]pyridine;quinoline;1,2-thiazole;thiophene
CID 157283079
1-benzofuran;1,3-benzothiazole;3H-1,3-benzothiazol-2-one;2H-benzotriazole;3H-1,3-benzoxazol-2-one;2,3-dihydroisoindol-1-one;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;decakis(2-methylpropane);1H-pyrazolo[4,5-b]pyridine
CID 157298590
1,3-benzothiazole;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-c]pyridine;5,6-dihydrofuro[2,3-d]pyrimidine;ethane;1H-indene;3H-indole;1-methylpyridin-2-one;bis(1H-pyrazolo[4,5-c]pyridine);bis(1H-pyrazolo[3,4-d]pyrimidine);pyridine;1H-pyridin-2-one;3H-pyrrolo[3,4-c]pyridine;5H-pyrrolo[3,4-d]pyrimidine;quinoline;1,2,4-thiadiazole;thieno[3,2-c]pyridine;[1,2,4]triazolo[1,5-a]pyridine;[1,2,4]triazolo[4,3-a]pyridine
CID 157391381
1,3-benzothiazole;1,3-benzoxazole;1H-indole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrolo[2,3-b]pyridine;quinoline
CID 157427157
1-methylbenzimidazole;2-methyl-3H-1,2-benzothiazole;3-methyl-2H-1,3-benzoxazole;1-methyl-2,3-dihydroindole;2-methyl-1,3-dihydroisoindole;2-methyl-3,4-dihydro-1H-isoquinoline;3-methyl-2,4-dihydro-1H-phthalazine;6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine;2-methyl-1,3-dihydropyrrolo[3,4-c]pyridine;1-methyl-3,4-dihydro-2H-quinazoline;3-methyl-2,4-dihydro-1H-quinazoline;4-methyl-2,3-dihydro-1H-quinoxaline;1-methylindole;1-methylpyrrolo[2,3-b]pyridine;1-methylpyrrolo[3,2-c]pyridine;1-methyl-2,3,6,7-tetrahydropurine
CID 157428149
1,3-benzothiazole;1,3-benzoxazole;tert-butylbenzene;2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-1H-imidazole;1-tert-butylisoquinoline;2-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1-methylimidazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;pentakis(2,2-dimethylpropane);1H-imidazole;3H-indole;isoquinoline;1-methylbenzimidazole;heptakis(2-methylpropane);3-methyl-3H-pyrrole;1,3-oxazole;quinoline;1,3-thiazole
CID 157512681
3,4-dihydro-1,3-benzoxazin-2-one;1,3-dihydroinden-2-one;1,3-dihydroindol-2-one;heptadecakis(2,2-dimethylpropane);1H-imidazole;bis(1H-indene);bis(1H-isoindole);naphthalene;bis(1H-naphthalen-2-one);pyrazine;1H-pyrazole;pyridine;pyrimidine;quinoline;1,3-thiazole
CID 157728808
1,3-benzothiazole;1,3-benzoxazole;2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-1H-imidazole;1-tert-butylisoquinoline;2-tert-butyl-1-methylimidazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;hexakis(2,2-dimethylpropane);1H-imidazole;3H-indole;isoquinoline;1-methylimidazole;pentakis(2-methylpropane);1,3-oxazole;quinoline;1,3-thiazole
CID 157733580

Frequently Asked Questions

What is the IUPAC name of 3H-1,3-benzoxazol-2-one;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;5H-cyclopenta[c]pyridine;7H-cyclopenta[c]pyridine;1,4-dihydropyridine;(2,2-dimethylpropane);imidazo[1,2-a]pyridine;1H-imidazole;isoquinoline;3H-pyrazole;1H-pyrazolo[5,4-c]pyridine;pyridine;1H-pyridin-2-one;bis(pyrido[2,3-b]pyrazine);pyrido[3,4-b]pyrazine;pyrimidine;pyrrolidin-2-one;3H-pyrrolo[3,2-b]pyridine;7H-pyrrolo[3,4-b]pyridine;2H-pyrrolo[3,4-c]pyridine;3H-pyrrolo[3,2-c]pyridine;quinoline;1,2-thiazole;thiophene?
The IUPAC name of 3H-1,3-benzoxazol-2-one;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;5H-cyclopenta[c]pyridine;7H-cyclopenta[c]pyridine;1,4-dihydropyridine;(2,2-dimethylpropane);imidazo[1,2-a]pyridine;1H-imidazole;isoquinoline;3H-pyrazole;1H-pyrazolo[5,4-c]pyridine;pyridine;1H-pyridin-2-one;bis(pyrido[2,3-b]pyrazine);pyrido[3,4-b]pyrazine;pyrimidine;pyrrolidin-2-one;3H-pyrrolo[3,2-b]pyridine;7H-pyrrolo[3,4-b]pyridine;2H-pyrrolo[3,4-c]pyridine;3H-pyrrolo[3,2-c]pyridine;quinoline;1,2-thiazole;thiophene (CID 158874661) is 3H-1,3-benzoxazol-2-one;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;5H-cyclopenta[c]pyridine;7H-cyclopenta[c]pyridine;1,4-dihydropyridine;(2,2-dimethylpropane);imidazo[1,2-a]pyridine;1H-imidazole;isoquinoline;3H-pyrazole;1H-pyrazolo[5,4-c]pyridine;pyridine;1H-pyridin-2-one;bis(pyrido[2,3-b]pyrazine);pyrido[3,4-b]pyrazine;pyrimidine;pyrrolidin-2-one;3H-pyrrolo[3,2-b]pyridine;7H-pyrrolo[3,4-b]pyridine;2H-pyrrolo[3,4-c]pyridine;3H-pyrrolo[3,2-c]pyridine;quinoline;1,2-thiazole;thiophene.
What is the SMILES notation for 3H-1,3-benzoxazol-2-one;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;5H-cyclopenta[c]pyridine;7H-cyclopenta[c]pyridine;1,4-dihydropyridine;(2,2-dimethylpropane);imidazo[1,2-a]pyridine;1H-imidazole;isoquinoline;3H-pyrazole;1H-pyrazolo[5,4-c]pyridine;pyridine;1H-pyridin-2-one;bis(pyrido[2,3-b]pyrazine);pyrido[3,4-b]pyrazine;pyrimidine;pyrrolidin-2-one;3H-pyrrolo[3,2-b]pyridine;7H-pyrrolo[3,4-b]pyridine;2H-pyrrolo[3,4-c]pyridine;3H-pyrrolo[3,2-c]pyridine;quinoline;1,2-thiazole;thiophene?
The canonical SMILES for 3H-1,3-benzoxazol-2-one;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;5H-cyclopenta[c]pyridine;7H-cyclopenta[c]pyridine;1,4-dihydropyridine;(2,2-dimethylpropane);imidazo[1,2-a]pyridine;1H-imidazole;isoquinoline;3H-pyrazole;1H-pyrazolo[5,4-c]pyridine;pyridine;1H-pyridin-2-one;bis(pyrido[2,3-b]pyrazine);pyrido[3,4-b]pyrazine;pyrimidine;pyrrolidin-2-one;3H-pyrrolo[3,2-b]pyridine;7H-pyrrolo[3,4-b]pyridine;2H-pyrrolo[3,4-c]pyridine;3H-pyrrolo[3,2-c]pyridine;quinoline;1,2-thiazole;thiophene is C1=CN=NC1.C1=CNC=CC1.C1=Cc2cccnc2C1.C1=Cc2ccncc2C1.C1=Cc2cnccc2C1.C1=Cc2ncccc2C1.C1=NCc2ncccc21.C1=Nc2cccnc2C1.C1=Nc2ccncc2C1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.O=C1CCCN1.O=c1[nH]c2ccccc2o1.O=c1cccc[nH]1.c1c[nH]cn1.c1cc2c[nH]cc2cn1.c1cc2cn[nH]c2cn1.c1cc2nccnc2cn1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccn2ccnc2c1.c1ccncc1.c1ccsc1.c1cnc2nccnc2c1.c1cnc2nccnc2c1.c1cncnc1.c1cnsc1.
What is the InChIKey of 3H-1,3-benzoxazol-2-one;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;5H-cyclopenta[c]pyridine;7H-cyclopenta[c]pyridine;1,4-dihydropyridine;(2,2-dimethylpropane);imidazo[1,2-a]pyridine;1H-imidazole;isoquinoline;3H-pyrazole;1H-pyrazolo[5,4-c]pyridine;pyridine;1H-pyridin-2-one;bis(pyrido[2,3-b]pyrazine);pyrido[3,4-b]pyrazine;pyrimidine;pyrrolidin-2-one;3H-pyrrolo[3,2-b]pyridine;7H-pyrrolo[3,4-b]pyridine;2H-pyrrolo[3,4-c]pyridine;3H-pyrrolo[3,2-c]pyridine;quinoline;1,2-thiazole;thiophene?
The InChIKey is JCGZVJZWQYMURO-UHFFFAOYSA-N. The full InChI is InChI=1S/4C9H7N.4C8H7N.3C7H5N3.5C7H6N2.C7H5NO2.C6H5N3.C5H5NO.C5H7N.C5H5N.27C5H12.C4H4N2.C4H7NO.C4H4S.2C3H4N2.C3H3NS/c2*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-9-7-10-6-5-8(9)3-1;2*1-3-7-4-2-6-9-8(7)5-1;2*1-2-7-4-5-9-6-8(7)3-1;1-2-8-5-7-6(1)9-3-4-10-7;2*1-2-6-7(9-3-1)10-5-4-8-6;1-4-9-7-2-3-8-5-6(1)7;1-2-8-4-7-5-9-3-6(1)7;1-2-6-7(8-4-1)3-5-9-6;1-2-6-4-8-5-7(6)9-3-1;1-2-5-9-6-4-8-7(9)3-1;9-7-8-5-3-1-2-4-6(5)10-7;1-2-7-4-6-5(1)3-8-9-6;7-5-3-1-2-4-6-5;2*1-2-4-6-5-3-1;27*1-5(2,3)4;1-2-5-4-6-3-1;6-4-2-1-3-5-4;1-2-4-5-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1/h4*1-7H;1-2,4-6H,3H2;1-4,6H,5H2;1,3-6H,2H2;1-2,4-6H,3H2;3*1-5H;2-5H,1H2;1-5,9H;1-2,4-5H,3H2;1-4H,5H2;1-6H;1-4H,(H,8,9);1-4H,(H,8,9);1-4H,(H,6,7);2-6H,1H2;1-5H;27*1-4H3;1-4H;1-3H2,(H,5,6);1-4H;1-3H,(H,4,5);1-2H,3H2;1-3H.
What are the key properties of 3H-1,3-benzoxazol-2-one;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;5H-cyclopenta[c]pyridine;7H-cyclopenta[c]pyridine;1,4-dihydropyridine;(2,2-dimethylpropane);imidazo[1,2-a]pyridine;1H-imidazole;isoquinoline;3H-pyrazole;1H-pyrazolo[5,4-c]pyridine;pyridine;1H-pyridin-2-one;bis(pyrido[2,3-b]pyrazine);pyrido[3,4-b]pyrazine;pyrimidine;pyrrolidin-2-one;3H-pyrrolo[3,2-b]pyridine;7H-pyrrolo[3,4-b]pyridine;2H-pyrrolo[3,4-c]pyridine;3H-pyrrolo[3,2-c]pyridine;quinoline;1,2-thiazole;thiophene?
3H-1,3-benzoxazol-2-one;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;5H-cyclopenta[c]pyridine;7H-cyclopenta[c]pyridine;1,4-dihydropyridine;(2,2-dimethylpropane);imidazo[1,2-a]pyridine;1H-imidazole;isoquinoline;3H-pyrazole;1H-pyrazolo[5,4-c]pyridine;pyridine;1H-pyridin-2-one;bis(pyrido[2,3-b]pyrazine);pyrido[3,4-b]pyrazine;pyrimidine;pyrrolidin-2-one;3H-pyrrolo[3,2-b]pyridine;7H-pyrrolo[3,4-b]pyridine;2H-pyrrolo[3,4-c]pyridine;3H-pyrrolo[3,2-c]pyridine;quinoline;1,2-thiazole;thiophene has a molecular weight of 4897.64 g/mol, XLogP of 89.81, 0 rotatable bonds, 7 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-1,3-benzoxazol-2-one;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;5H-cyclopenta[c]pyridine;7H-cyclopenta[c]pyridine;1,4-dihydropyridine;(2,2-dimethylpropane);imidazo[1,2-a]pyridine;1H-imidazole;isoquinoline;3H-pyrazole;1H-pyrazolo[5,4-c]pyridine;pyridine;1H-pyridin-2-one;bis(pyrido[2,3-b]pyrazine);pyrido[3,4-b]pyrazine;pyrimidine;pyrrolidin-2-one;3H-pyrrolo[3,2-b]pyridine;7H-pyrrolo[3,4-b]pyridine;2H-pyrrolo[3,4-c]pyridine;3H-pyrrolo[3,2-c]pyridine;quinoline;1,2-thiazole;thiophene is sourced from PubChem (CID 158874661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).