1,3-benzothiazole;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-c]pyridine;furo[2,3-d]pyrimidine;1H-indole;3H-indole;isoquinoline;decakis(2-methylpropane);5H-pyrrolo[3,4-b]pyridine;quinoline

C116H164N12O3S — CID 157082701

IUPAC1,3-benzothiazole;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-c]pyridine;furo[2,3-d]pyrimidine;1H-indole;3H-indole;isoquinoline;decakis(2-methylpropane);5H-pyrrolo[3,4-b]pyridine;quinoline
SMILESC1=NCc2cccnc21.C1=Nc2ccccc2C1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1cc2c(cn1)OCC2.c1ccc2[nH]ccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1cnc2c(c1)CCC2.c1ncc2ccoc2n1
InChIInChI=1S/2C9H7N.C8H9N.2C8H7N.C7H6N2.C7H7NO.C7H5NO.C7H5NS.C6H4N2O.10C4H10/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-3-7-4-2-6-9-8(7)5-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-6-4-8-5-7(6)9-3-1;1-3-8-5-7-6(1)2-4-9-7;2*1-2-4-7-6(3-1)8-5-9-7;1-2-9-6-5(1)3-7-4-8-6;10*1-4(2)3/h2*1-7H;2,4,6H,1,3,5H2;1-4,6H,5H2;1-6,9H;1-3,5H,4H2;1,3,5H,2,4H2;2*1-5H;1-4H;10*4H,1-3H3
InChIKeyADSSQGJJJYVYSF-UHFFFAOYSA-N
MW1806.74 g/mol
LogP34.15
Rot. Bonds

About 1,3-benzothiazole;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-c]pyridine;furo[2,3-d]pyrimidine;1H-indole;3H-indole;isoquinoline;decakis(2-methylpropane);5H-pyrrolo[3,4-b]pyridine;quinoline

1,3-benzothiazole;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-c]pyridine;furo[2,3-d]pyrimidine;1H-indole;3H-indole;isoquinoline;decakis(2-methylpropane);5H-pyrrolo[3,4-b]pyridine;quinoline (PubChem CID 157082701) has the molecular formula C116H164N12O3S and a molecular weight of 1806.74 g/mol. Its IUPAC name is 1,3-benzothiazole;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-c]pyridine;furo[2,3-d]pyrimidine;1H-indole;3H-indole;isoquinoline;decakis(2-methylpropane);5H-pyrrolo[3,4-b]pyridine;quinoline.

Molecular Properties

Compound Name1,3-benzothiazole;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-c]pyridine;furo[2,3-d]pyrimidine;1H-indole;3H-indole;isoquinoline;decakis(2-methylpropane);5H-pyrrolo[3,4-b]pyridine;quinoline
PubChem CID157082701
Molecular FormulaC116H164N12O3S
Molecular Weight1806.74 g/mol
Exact Mass1805.28
IUPAC Name1,3-benzothiazole;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-c]pyridine;furo[2,3-d]pyrimidine;1H-indole;3H-indole;isoquinoline;decakis(2-methylpropane);5H-pyrrolo[3,4-b]pyridine;quinoline
SMILESC1=NCc2cccnc21.C1=Nc2ccccc2C1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1cc2c(cn1)OCC2.c1ccc2[nH]ccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1cnc2c(c1)CCC2.c1ncc2ccoc2n1
InChIInChI=1S/2C9H7N.C8H9N.2C8H7N.C7H6N2.C7H7NO.C7H5NO.C7H5NS.C6H4N2O.10C4H10/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-3-7-4-2-6-9-8(7)5-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-6-4-8-5-7(6)9-3-1;1-3-8-5-7-6(1)2-4-9-7;2*1-2-4-7-6(3-1)8-5-9-7;1-2-9-6-5(1)3-7-4-8-6;10*1-4(2)3/h2*1-7H;2,4,6H,1,3,5H2;1-4,6H,5H2;1-6,9H;1-3,5H,4H2;1,3,5H,2,4H2;2*1-5H;1-4H;10*4H,1-3H3
InChIKeyADSSQGJJJYVYSF-UHFFFAOYSA-N
XLogP34.15
TPSA192.03 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001806.74
LogP ≤ 534.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze 1,3-benzothiazole;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-c]pyridine;furo[2,3-d]pyrimidine;1H-indole;3H-indole;isoquinoline;decakis(2-methylpropane);5H-pyrrolo[3,4-b]pyridine;quinoline with MolForge

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Related Compounds

3-[1-[1-[2-[2-[2-[4-(3-hydroxy-2-pyridinyl)-1H-imidazol-5-yl]thiophen-3-yl]furan-3-yl]-3-pyridinyl]piperazin-2-yl]piperidin-2-yl]-4-[3-[4-(1,3-thiazol-2-yl)-1,3-oxazol-2-yl]isoquinolin-1-yl]-1H-quinolin-2-one
CID 135984016
2-[9-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-yl)-3-(furan-2-yl)-8-isoquinolin-1-yl-4-(7H-purin-2-yl)phenazin-2-yl]-1,3-benzoxazole
CID 140988242
2-[3-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-7-(1H-indol-2-yl)-1-quinolin-2-yl-6-quinoxalin-2-ylisoquinolin-4-yl]-1,3-benzoxazole
CID 141168079
CID 157053806
CID 157053806
benzene;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;4H-1,4-benzoxazin-3-one;1,3-benzoxazole;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;furan;1H-indole;methane;naphthalene;pyridine;pyrimidine;1H-pyrrole;1,2,3,4-tetrahydroquinoline;thiophene
CID 157066659
2-Methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;1-methylnaphthalene;2-methyl-1-phenylindole;bis(2-methyl-5-phenylpyrimidine);5-methyl-2-phenylpyrimidine;2-methylpyridine;3-methylpyridine;5-methyl-2-pyridin-4-ylpyrimidine;2-methylpyrimidine;1-methylpyrrolo[2,3-b]pyridine;6-methylquinoline;2-methyl-1,3,5-triazine;toluene
CID 157075084
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
N-tert-butyl-1-benzofuran-2-amine;N-tert-butyl-1,3-benzothiazol-2-amine;N-tert-butyl-1-benzothiophen-2-amine;N-tert-butyl-1,2-benzoxazol-3-amine;N-tert-butyl-1,3-benzoxazol-2-amine;N-tert-butyl-1,3-dihydroindol-2-imine;N-tert-butyl-1H-inden-2-amine;N-tert-butyl-3H-inden-1-amine;N-tert-butyl-3H-isoindol-1-amine;N-tert-butylisoquinolin-3-amine;N-tert-butylquinazolin-2-amine;N-tert-butylquinolin-2-amine;N-tert-butylquinolin-3-amine;N-tert-butylquinoxalin-2-amine
CID 157122002
3,9-dimethylcarbazole;3,5-dimethyl-2H-1,3-oxazole;1-methoxy-4-methylbenzene;2-methyl-1H-benzimidazole;2-methyl-1-benzofuran;3-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;3-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole;4-methyl-2H-imidazole;2-methyl-1H-indole;3-methyl-1H-indole;2-methylisoindole;1-methylnaphthalene;2-methylpyrimidine;5-methylpyrimidine;6-methylpyrrolo[3,4-b]pyrazine;bis(6-methylpyrrolo[3,4-b]pyridine);2-methylpyrrolo[3,4-c]pyridine;2-methylquinazoline;2-methylquinoxaline;2-methyl-4,5,6,7-tetrahydroisoindole;N,N,4-trimethylaniline
CID 157161544
1-benzofuran;1-benzothiophene;5H-cyclopenta[b]pyridine;tris(6H-cyclopenta[b]pyridine);5H-cyclopenta[c]pyridine;tris(6H-cyclopenta[c]pyridine);furo[2,3-b]pyridine;furo[3,2-b]pyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;tris(2H-indene);1H-indole;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-c]pyridine;thieno[2,3-b]pyridine;thieno[3,2-b]pyridine;thieno[2,3-c]pyridine;thieno[3,2-c]pyridine
CID 157161981
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,2-benzoxazole;1,3-benzoxazole;furo[2,3-b]pyridine;1H-indazole;1H-indole;octadecakis(2-methylpropane);[1,3]oxazolo[4,5-b]pyridine;[1,3]oxazolo[5,4-c]pyridine;1H-pyrrolo[2,3-b]pyridine;quinazoline;quinoline;[1,3]thiazolo[4,5-b]pyridine;[1,3]thiazolo[5,4-c]pyridine;thieno[2,3-b]pyridine
CID 157175988
2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-imidazo[4,5-b]pyrazine;bis(2-propan-2-yl-1H-imidazo[4,5-b]pyridine);bis(2-propan-2-yl-3H-imidazo[4,5-c]pyridine);2-propan-2-yl-1H-indole;2-propan-2-yl-[1,3]oxazolo[4,5-b]pyridine;bis(2-propan-2-yl-[1,3]oxazolo[5,4-b]pyridine);2-propan-2-yl-[1,3]oxazolo[4,5-c]pyridine;2-propan-2-yl-[1,3]oxazolo[5,4-d]pyrimidine;8-propan-2-yl-7H-purine;6-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine;2-propan-2-yl-1H-pyrrolo[2,3-c]pyridine;2-propan-2-yl-1H-pyrrolo[3,2-c]pyridine;6-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyrazine;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-c]pyridine
CID 157179671

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-c]pyridine;furo[2,3-d]pyrimidine;1H-indole;3H-indole;isoquinoline;decakis(2-methylpropane);5H-pyrrolo[3,4-b]pyridine;quinoline?
The IUPAC name of 1,3-benzothiazole;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-c]pyridine;furo[2,3-d]pyrimidine;1H-indole;3H-indole;isoquinoline;decakis(2-methylpropane);5H-pyrrolo[3,4-b]pyridine;quinoline (CID 157082701) is 1,3-benzothiazole;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-c]pyridine;furo[2,3-d]pyrimidine;1H-indole;3H-indole;isoquinoline;decakis(2-methylpropane);5H-pyrrolo[3,4-b]pyridine;quinoline.
What is the SMILES notation for 1,3-benzothiazole;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-c]pyridine;furo[2,3-d]pyrimidine;1H-indole;3H-indole;isoquinoline;decakis(2-methylpropane);5H-pyrrolo[3,4-b]pyridine;quinoline?
The canonical SMILES for 1,3-benzothiazole;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-c]pyridine;furo[2,3-d]pyrimidine;1H-indole;3H-indole;isoquinoline;decakis(2-methylpropane);5H-pyrrolo[3,4-b]pyridine;quinoline is C1=NCc2cccnc21.C1=Nc2ccccc2C1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1cc2c(cn1)OCC2.c1ccc2[nH]ccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1cnc2c(c1)CCC2.c1ncc2ccoc2n1.
What is the InChIKey of 1,3-benzothiazole;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-c]pyridine;furo[2,3-d]pyrimidine;1H-indole;3H-indole;isoquinoline;decakis(2-methylpropane);5H-pyrrolo[3,4-b]pyridine;quinoline?
The InChIKey is ADSSQGJJJYVYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H7N.C8H9N.2C8H7N.C7H6N2.C7H7NO.C7H5NO.C7H5NS.C6H4N2O.10C4H10/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-3-7-4-2-6-9-8(7)5-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-6-4-8-5-7(6)9-3-1;1-3-8-5-7-6(1)2-4-9-7;2*1-2-4-7-6(3-1)8-5-9-7;1-2-9-6-5(1)3-7-4-8-6;10*1-4(2)3/h2*1-7H;2,4,6H,1,3,5H2;1-4,6H,5H2;1-6,9H;1-3,5H,4H2;1,3,5H,2,4H2;2*1-5H;1-4H;10*4H,1-3H3.
What are the key properties of 1,3-benzothiazole;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-c]pyridine;furo[2,3-d]pyrimidine;1H-indole;3H-indole;isoquinoline;decakis(2-methylpropane);5H-pyrrolo[3,4-b]pyridine;quinoline?
1,3-benzothiazole;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-c]pyridine;furo[2,3-d]pyrimidine;1H-indole;3H-indole;isoquinoline;decakis(2-methylpropane);5H-pyrrolo[3,4-b]pyridine;quinoline has a molecular weight of 1806.74 g/mol, XLogP of 34.15, 0 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-c]pyridine;furo[2,3-d]pyrimidine;1H-indole;3H-indole;isoquinoline;decakis(2-methylpropane);5H-pyrrolo[3,4-b]pyridine;quinoline is sourced from PubChem (CID 157082701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).