1-tert-butylbenzimidazole;4-tert-butyl-1,3-benzodioxole;5-tert-butyl-2H-benzotriazole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydroisoindol-1-one;1-tert-butyl-3,4-dihydro-1,5-naphthyridin-2-one;(1-tert-butyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl)methanol;1-tert-butyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-6-one;1-tert-butyl-2,3-dihydropyrrolo[3,2-b]pyridine;2-(1-tert-butyl-3,4-dihydro-2H-quinolin-5-yl)-1,3-thiazole-4-carboxylic acid;1-tert-butyl-5-fluoro-6-isocyano-3,4-dihydro-2H-quinoline;5-tert-butyl-N-(2-methoxyethyl)-7,8-dihydro-6H-1,5-naphthyridine-2-carboxamide;6-tert-butyl-3-methyl-2H-indazole;1-tert-butyl-6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridine;4-tert-butylquinoline;8-tert-butyl-1,2,3,4-tetrahydroquinoline

C204H276F3N29O12S — CID 163830210

IUPAC1-tert-butylbenzimidazole;4-tert-butyl-1,3-benzodioxole;5-tert-butyl-2H-benzotriazole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydroisoindol-1-one;1-tert-butyl-3,4-dihydro-1,5-naphthyridin-2-one;(1-tert-butyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl)methanol;1-tert-butyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-6-one;1-tert-butyl-2,3-dihydropyrrolo[3,2-b]pyridine;2-(1-tert-butyl-3,4-dihydro-2H-quinolin-5-yl)-1,3-thiazole-4-carboxylic acid;1-tert-butyl-5-fluoro-6-isocyano-3,4-dihydro-2H-quinoline;5-tert-butyl-N-(2-methoxyethyl)-7,8-dihydro-6H-1,5-naphthyridine-2-carboxamide;6-tert-butyl-3-methyl-2H-indazole;1-tert-butyl-6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridine;4-tert-butylquinoline;8-tert-butyl-1,2,3,4-tetrahydroquinoline
SMILESCC(C)(C)N1C(=O)CCc2ncccc21.CC(C)(C)N1CCC(CO)c2ncccc21.CC(C)(C)N1CCCc2c(-c3nc(C(=O)O)cs3)cccc21.CC(C)(C)N1CCCc2nc(N3CCNCC3)ccc21.CC(C)(C)N1CCCn2c1cccc2=O.CC(C)(C)N1CCc2ncccc21.CC(C)(C)c1ccc2c(c1)C(=O)NC2.CC(C)(C)c1ccc2n[nH]nc2c1.CC(C)(C)c1cccc2c1NCCC2.CC(C)(C)c1cccc2c1OC(F)(F)O2.CC(C)(C)c1cccc2c1OCO2.CC(C)(C)c1ccnc2ccccc12.CC(C)(C)n1cnc2ccccc21.COCCNC(=O)c1ccc2c(n1)CCCN2C(C)(C)C.Cc1[nH]nc2cc(C(C)(C)C)ccc12.[C-]#[N+]c1ccc2c(c1F)CCCN2C(C)(C)C
InChIInChI=1S/C17H20N2O2S.C16H26N4.C16H25N3O2.C14H17FN2.C13H20N2O.C13H19N.C13H15N.C12H18N2O.C12H16N2O.C12H16N2.C12H15NO.C11H12F2O2.C11H16N2.C11H14N2.C11H14O2.C10H13N3/c1-17(2,3)19-9-5-7-11-12(6-4-8-14(11)19)15-18-13(10-22-15)16(20)21;1-16(2,3)20-10-4-5-13-14(20)6-7-15(18-13)19-11-8-17-9-12-19;1-16(2,3)19-10-5-6-12-14(19)8-7-13(18-12)15(20)17-9-11-21-4;1-14(2,3)17-9-5-6-10-12(17)8-7-11(16-4)13(10)15;1-13(2,3)15-8-6-10(9-16)12-11(15)5-4-7-14-12;1-13(2,3)11-8-4-6-10-7-5-9-14-12(10)11;1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;1-12(2,3)14-9-5-8-13-10(14)6-4-7-11(13)15;1-12(2,3)14-10-5-4-8-13-9(10)6-7-11(14)15;1-8-10-6-5-9(12(2,3)4)7-11(10)14-13-8;1-12(2,3)9-5-4-8-7-13-11(14)10(8)6-9;1-10(2,3)7-5-4-6-8-9(7)15-11(12,13)14-8;1-11(2,3)13-8-6-9-10(13)5-4-7-12-9;1-11(2,3)13-8-12-9-6-4-5-7-10(9)13;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-10(2,3)7-4-5-8-9(6-7)12-13-11-8/h4,6,8,10H,5,7,9H2,1-3H3,(H,20,21);6-7,17H,4-5,8-12H2,1-3H3;7-8H,5-6,9-11H2,1-4H3,(H,17,20);7-8H,5-6,9H2,1-3H3;4-5,7,10,16H,6,8-9H2,1-3H3;4,6,8,14H,5,7,9H2,1-3H3;4-9H,1-3H3;4,6-7H,5,8-9H2,1-3H3;4-5,8H,6-7H2,1-3H3;5-7H,1-4H3,(H,13,14);4-6H,7H2,1-3H3,(H,13,14);4-6H,1-3H3;4-5,7H,6,8H2,1-3H3;4-8H,1-3H3;4-6H,7H2,1-3H3;4-6H,1-3H3,(H,11,12,13)
InChIKeyODAQMYUAVVNTOO-UHFFFAOYSA-N
MW3415.70 g/mol
LogP43.80
Rot. Bonds8

About 1-tert-butylbenzimidazole;4-tert-butyl-1,3-benzodioxole;5-tert-butyl-2H-benzotriazole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydroisoindol-1-one;1-tert-butyl-3,4-dihydro-1,5-naphthyridin-2-one;(1-tert-butyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl)methanol;1-tert-butyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-6-one;1-tert-butyl-2,3-dihydropyrrolo[3,2-b]pyridine;2-(1-tert-butyl-3,4-dihydro-2H-quinolin-5-yl)-1,3-thiazole-4-carboxylic acid;1-tert-butyl-5-fluoro-6-isocyano-3,4-dihydro-2H-quinoline;5-tert-butyl-N-(2-methoxyethyl)-7,8-dihydro-6H-1,5-naphthyridine-2-carboxamide;6-tert-butyl-3-methyl-2H-indazole;1-tert-butyl-6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridine;4-tert-butylquinoline;8-tert-butyl-1,2,3,4-tetrahydroquinoline

1-tert-butylbenzimidazole;4-tert-butyl-1,3-benzodioxole;5-tert-butyl-2H-benzotriazole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydroisoindol-1-one;1-tert-butyl-3,4-dihydro-1,5-naphthyridin-2-one;(1-tert-butyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl)methanol;1-tert-butyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-6-one;1-tert-butyl-2,3-dihydropyrrolo[3,2-b]pyridine;2-(1-tert-butyl-3,4-dihydro-2H-quinolin-5-yl)-1,3-thiazole-4-carboxylic acid;1-tert-butyl-5-fluoro-6-isocyano-3,4-dihydro-2H-quinoline;5-tert-butyl-N-(2-methoxyethyl)-7,8-dihydro-6H-1,5-naphthyridine-2-carboxamide;6-tert-butyl-3-methyl-2H-indazole;1-tert-butyl-6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridine;4-tert-butylquinoline;8-tert-butyl-1,2,3,4-tetrahydroquinoline (PubChem CID 163830210) has the molecular formula C204H276F3N29O12S and a molecular weight of 3415.70 g/mol. Its IUPAC name is 1-tert-butylbenzimidazole;4-tert-butyl-1,3-benzodioxole;5-tert-butyl-2H-benzotriazole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydroisoindol-1-one;1-tert-butyl-3,4-dihydro-1,5-naphthyridin-2-one;(1-tert-butyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl)methanol;1-tert-butyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-6-one;1-tert-butyl-2,3-dihydropyrrolo[3,2-b]pyridine;2-(1-tert-butyl-3,4-dihydro-2H-quinolin-5-yl)-1,3-thiazole-4-carboxylic acid;1-tert-butyl-5-fluoro-6-isocyano-3,4-dihydro-2H-quinoline;5-tert-butyl-N-(2-methoxyethyl)-7,8-dihydro-6H-1,5-naphthyridine-2-carboxamide;6-tert-butyl-3-methyl-2H-indazole;1-tert-butyl-6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridine;4-tert-butylquinoline;8-tert-butyl-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name1-tert-butylbenzimidazole;4-tert-butyl-1,3-benzodioxole;5-tert-butyl-2H-benzotriazole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydroisoindol-1-one;1-tert-butyl-3,4-dihydro-1,5-naphthyridin-2-one;(1-tert-butyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl)methanol;1-tert-butyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-6-one;1-tert-butyl-2,3-dihydropyrrolo[3,2-b]pyridine;2-(1-tert-butyl-3,4-dihydro-2H-quinolin-5-yl)-1,3-thiazole-4-carboxylic acid;1-tert-butyl-5-fluoro-6-isocyano-3,4-dihydro-2H-quinoline;5-tert-butyl-N-(2-methoxyethyl)-7,8-dihydro-6H-1,5-naphthyridine-2-carboxamide;6-tert-butyl-3-methyl-2H-indazole;1-tert-butyl-6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridine;4-tert-butylquinoline;8-tert-butyl-1,2,3,4-tetrahydroquinoline
PubChem CID163830210
Molecular FormulaC204H276F3N29O12S
Molecular Weight3415.70 g/mol
Exact Mass3413.16
IUPAC Name1-tert-butylbenzimidazole;4-tert-butyl-1,3-benzodioxole;5-tert-butyl-2H-benzotriazole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydroisoindol-1-one;1-tert-butyl-3,4-dihydro-1,5-naphthyridin-2-one;(1-tert-butyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl)methanol;1-tert-butyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-6-one;1-tert-butyl-2,3-dihydropyrrolo[3,2-b]pyridine;2-(1-tert-butyl-3,4-dihydro-2H-quinolin-5-yl)-1,3-thiazole-4-carboxylic acid;1-tert-butyl-5-fluoro-6-isocyano-3,4-dihydro-2H-quinoline;5-tert-butyl-N-(2-methoxyethyl)-7,8-dihydro-6H-1,5-naphthyridine-2-carboxamide;6-tert-butyl-3-methyl-2H-indazole;1-tert-butyl-6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridine;4-tert-butylquinoline;8-tert-butyl-1,2,3,4-tetrahydroquinoline
SMILESCC(C)(C)N1C(=O)CCc2ncccc21.CC(C)(C)N1CCC(CO)c2ncccc21.CC(C)(C)N1CCCc2c(-c3nc(C(=O)O)cs3)cccc21.CC(C)(C)N1CCCc2nc(N3CCNCC3)ccc21.CC(C)(C)N1CCCn2c1cccc2=O.CC(C)(C)N1CCc2ncccc21.CC(C)(C)c1ccc2c(c1)C(=O)NC2.CC(C)(C)c1ccc2n[nH]nc2c1.CC(C)(C)c1cccc2c1NCCC2.CC(C)(C)c1cccc2c1OC(F)(F)O2.CC(C)(C)c1cccc2c1OCO2.CC(C)(C)c1ccnc2ccccc12.CC(C)(C)n1cnc2ccccc21.COCCNC(=O)c1ccc2c(n1)CCCN2C(C)(C)C.Cc1[nH]nc2cc(C(C)(C)C)ccc12.[C-]#[N+]c1ccc2c(c1F)CCCN2C(C)(C)C
InChIInChI=1S/C17H20N2O2S.C16H26N4.C16H25N3O2.C14H17FN2.C13H20N2O.C13H19N.C13H15N.C12H18N2O.C12H16N2O.C12H16N2.C12H15NO.C11H12F2O2.C11H16N2.C11H14N2.C11H14O2.C10H13N3/c1-17(2,3)19-9-5-7-11-12(6-4-8-14(11)19)15-18-13(10-22-15)16(20)21;1-16(2,3)20-10-4-5-13-14(20)6-7-15(18-13)19-11-8-17-9-12-19;1-16(2,3)19-10-5-6-12-14(19)8-7-13(18-12)15(20)17-9-11-21-4;1-14(2,3)17-9-5-6-10-12(17)8-7-11(16-4)13(10)15;1-13(2,3)15-8-6-10(9-16)12-11(15)5-4-7-14-12;1-13(2,3)11-8-4-6-10-7-5-9-14-12(10)11;1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;1-12(2,3)14-9-5-8-13-10(14)6-4-7-11(13)15;1-12(2,3)14-10-5-4-8-13-9(10)6-7-11(14)15;1-8-10-6-5-9(12(2,3)4)7-11(10)14-13-8;1-12(2,3)9-5-4-8-7-13-11(14)10(8)6-9;1-10(2,3)7-5-4-6-8-9(7)15-11(12,13)14-8;1-11(2,3)13-8-6-9-10(13)5-4-7-12-9;1-11(2,3)13-8-12-9-6-4-5-7-10(9)13;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-10(2,3)7-4-5-8-9(6-7)12-13-11-8/h4,6,8,10H,5,7,9H2,1-3H3,(H,20,21);6-7,17H,4-5,8-12H2,1-3H3;7-8H,5-6,9-11H2,1-4H3,(H,17,20);7-8H,5-6,9H2,1-3H3;4-5,7,10,16H,6,8-9H2,1-3H3;4,6,8,14H,5,7,9H2,1-3H3;4-9H,1-3H3;4,6-7H,5,8-9H2,1-3H3;4-5,8H,6-7H2,1-3H3;5-7H,1-4H3,(H,13,14);4-6H,7H2,1-3H3,(H,13,14);4-6H,1-3H3;4-5,7H,6,8H2,1-3H3;4-8H,1-3H3;4-6H,7H2,1-3H3;4-6H,1-3H3,(H,11,12,13)
InChIKeyODAQMYUAVVNTOO-UHFFFAOYSA-N
XLogP43.80
TPSA436.83 Ų
H-Bond Donors8
H-Bond Acceptors35
Rotatable Bonds8
Heavy Atoms249
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003415.70
LogP ≤ 543.80
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-tert-butylbenzimidazole;4-tert-butyl-1,3-benzodioxole;5-tert-butyl-2H-benzotriazole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydroisoindol-1-one;1-tert-butyl-3,4-dihydro-1,5-naphthyridin-2-one;(1-tert-butyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl)methanol;1-tert-butyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-6-one;1-tert-butyl-2,3-dihydropyrrolo[3,2-b]pyridine;2-(1-tert-butyl-3,4-dihydro-2H-quinolin-5-yl)-1,3-thiazole-4-carboxylic acid;1-tert-butyl-5-fluoro-6-isocyano-3,4-dihydro-2H-quinoline;5-tert-butyl-N-(2-methoxyethyl)-7,8-dihydro-6H-1,5-naphthyridine-2-carboxamide;6-tert-butyl-3-methyl-2H-indazole;1-tert-butyl-6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridine;4-tert-butylquinoline;8-tert-butyl-1,2,3,4-tetrahydroquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylbenzimidazole;4-tert-butyl-1,3-benzodioxole;5-tert-butyl-2H-benzotriazole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydroisoindol-1-one;1-tert-butyl-3,4-dihydro-1,5-naphthyridin-2-one;(1-tert-butyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl)methanol;1-tert-butyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-6-one;1-tert-butyl-2,3-dihydropyrrolo[3,2-b]pyridine;2-(1-tert-butyl-3,4-dihydro-2H-quinolin-5-yl)-1,3-thiazole-4-carboxylic acid;1-tert-butyl-5-fluoro-6-isocyano-3,4-dihydro-2H-quinoline;5-tert-butyl-N-(2-methoxyethyl)-7,8-dihydro-6H-1,5-naphthyridine-2-carboxamide;6-tert-butyl-3-methyl-2H-indazole;1-tert-butyl-6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridine;4-tert-butylquinoline;8-tert-butyl-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 1-tert-butylbenzimidazole;4-tert-butyl-1,3-benzodioxole;5-tert-butyl-2H-benzotriazole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydroisoindol-1-one;1-tert-butyl-3,4-dihydro-1,5-naphthyridin-2-one;(1-tert-butyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl)methanol;1-tert-butyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-6-one;1-tert-butyl-2,3-dihydropyrrolo[3,2-b]pyridine;2-(1-tert-butyl-3,4-dihydro-2H-quinolin-5-yl)-1,3-thiazole-4-carboxylic acid;1-tert-butyl-5-fluoro-6-isocyano-3,4-dihydro-2H-quinoline;5-tert-butyl-N-(2-methoxyethyl)-7,8-dihydro-6H-1,5-naphthyridine-2-carboxamide;6-tert-butyl-3-methyl-2H-indazole;1-tert-butyl-6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridine;4-tert-butylquinoline;8-tert-butyl-1,2,3,4-tetrahydroquinoline (CID 163830210) is 1-tert-butylbenzimidazole;4-tert-butyl-1,3-benzodioxole;5-tert-butyl-2H-benzotriazole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydroisoindol-1-one;1-tert-butyl-3,4-dihydro-1,5-naphthyridin-2-one;(1-tert-butyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl)methanol;1-tert-butyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-6-one;1-tert-butyl-2,3-dihydropyrrolo[3,2-b]pyridine;2-(1-tert-butyl-3,4-dihydro-2H-quinolin-5-yl)-1,3-thiazole-4-carboxylic acid;1-tert-butyl-5-fluoro-6-isocyano-3,4-dihydro-2H-quinoline;5-tert-butyl-N-(2-methoxyethyl)-7,8-dihydro-6H-1,5-naphthyridine-2-carboxamide;6-tert-butyl-3-methyl-2H-indazole;1-tert-butyl-6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridine;4-tert-butylquinoline;8-tert-butyl-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 1-tert-butylbenzimidazole;4-tert-butyl-1,3-benzodioxole;5-tert-butyl-2H-benzotriazole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydroisoindol-1-one;1-tert-butyl-3,4-dihydro-1,5-naphthyridin-2-one;(1-tert-butyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl)methanol;1-tert-butyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-6-one;1-tert-butyl-2,3-dihydropyrrolo[3,2-b]pyridine;2-(1-tert-butyl-3,4-dihydro-2H-quinolin-5-yl)-1,3-thiazole-4-carboxylic acid;1-tert-butyl-5-fluoro-6-isocyano-3,4-dihydro-2H-quinoline;5-tert-butyl-N-(2-methoxyethyl)-7,8-dihydro-6H-1,5-naphthyridine-2-carboxamide;6-tert-butyl-3-methyl-2H-indazole;1-tert-butyl-6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridine;4-tert-butylquinoline;8-tert-butyl-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 1-tert-butylbenzimidazole;4-tert-butyl-1,3-benzodioxole;5-tert-butyl-2H-benzotriazole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydroisoindol-1-one;1-tert-butyl-3,4-dihydro-1,5-naphthyridin-2-one;(1-tert-butyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl)methanol;1-tert-butyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-6-one;1-tert-butyl-2,3-dihydropyrrolo[3,2-b]pyridine;2-(1-tert-butyl-3,4-dihydro-2H-quinolin-5-yl)-1,3-thiazole-4-carboxylic acid;1-tert-butyl-5-fluoro-6-isocyano-3,4-dihydro-2H-quinoline;5-tert-butyl-N-(2-methoxyethyl)-7,8-dihydro-6H-1,5-naphthyridine-2-carboxamide;6-tert-butyl-3-methyl-2H-indazole;1-tert-butyl-6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridine;4-tert-butylquinoline;8-tert-butyl-1,2,3,4-tetrahydroquinoline is CC(C)(C)N1C(=O)CCc2ncccc21.CC(C)(C)N1CCC(CO)c2ncccc21.CC(C)(C)N1CCCc2c(-c3nc(C(=O)O)cs3)cccc21.CC(C)(C)N1CCCc2nc(N3CCNCC3)ccc21.CC(C)(C)N1CCCn2c1cccc2=O.CC(C)(C)N1CCc2ncccc21.CC(C)(C)c1ccc2c(c1)C(=O)NC2.CC(C)(C)c1ccc2n[nH]nc2c1.CC(C)(C)c1cccc2c1NCCC2.CC(C)(C)c1cccc2c1OC(F)(F)O2.CC(C)(C)c1cccc2c1OCO2.CC(C)(C)c1ccnc2ccccc12.CC(C)(C)n1cnc2ccccc21.COCCNC(=O)c1ccc2c(n1)CCCN2C(C)(C)C.Cc1[nH]nc2cc(C(C)(C)C)ccc12.[C-]#[N+]c1ccc2c(c1F)CCCN2C(C)(C)C.
What is the InChIKey of 1-tert-butylbenzimidazole;4-tert-butyl-1,3-benzodioxole;5-tert-butyl-2H-benzotriazole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydroisoindol-1-one;1-tert-butyl-3,4-dihydro-1,5-naphthyridin-2-one;(1-tert-butyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl)methanol;1-tert-butyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-6-one;1-tert-butyl-2,3-dihydropyrrolo[3,2-b]pyridine;2-(1-tert-butyl-3,4-dihydro-2H-quinolin-5-yl)-1,3-thiazole-4-carboxylic acid;1-tert-butyl-5-fluoro-6-isocyano-3,4-dihydro-2H-quinoline;5-tert-butyl-N-(2-methoxyethyl)-7,8-dihydro-6H-1,5-naphthyridine-2-carboxamide;6-tert-butyl-3-methyl-2H-indazole;1-tert-butyl-6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridine;4-tert-butylquinoline;8-tert-butyl-1,2,3,4-tetrahydroquinoline?
The InChIKey is ODAQMYUAVVNTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S.C16H26N4.C16H25N3O2.C14H17FN2.C13H20N2O.C13H19N.C13H15N.C12H18N2O.C12H16N2O.C12H16N2.C12H15NO.C11H12F2O2.C11H16N2.C11H14N2.C11H14O2.C10H13N3/c1-17(2,3)19-9-5-7-11-12(6-4-8-14(11)19)15-18-13(10-22-15)16(20)21;1-16(2,3)20-10-4-5-13-14(20)6-7-15(18-13)19-11-8-17-9-12-19;1-16(2,3)19-10-5-6-12-14(19)8-7-13(18-12)15(20)17-9-11-21-4;1-14(2,3)17-9-5-6-10-12(17)8-7-11(16-4)13(10)15;1-13(2,3)15-8-6-10(9-16)12-11(15)5-4-7-14-12;1-13(2,3)11-8-4-6-10-7-5-9-14-12(10)11;1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;1-12(2,3)14-9-5-8-13-10(14)6-4-7-11(13)15;1-12(2,3)14-10-5-4-8-13-9(10)6-7-11(14)15;1-8-10-6-5-9(12(2,3)4)7-11(10)14-13-8;1-12(2,3)9-5-4-8-7-13-11(14)10(8)6-9;1-10(2,3)7-5-4-6-8-9(7)15-11(12,13)14-8;1-11(2,3)13-8-6-9-10(13)5-4-7-12-9;1-11(2,3)13-8-12-9-6-4-5-7-10(9)13;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-10(2,3)7-4-5-8-9(6-7)12-13-11-8/h4,6,8,10H,5,7,9H2,1-3H3,(H,20,21);6-7,17H,4-5,8-12H2,1-3H3;7-8H,5-6,9-11H2,1-4H3,(H,17,20);7-8H,5-6,9H2,1-3H3;4-5,7,10,16H,6,8-9H2,1-3H3;4,6,8,14H,5,7,9H2,1-3H3;4-9H,1-3H3;4,6-7H,5,8-9H2,1-3H3;4-5,8H,6-7H2,1-3H3;5-7H,1-4H3,(H,13,14);4-6H,7H2,1-3H3,(H,13,14);4-6H,1-3H3;4-5,7H,6,8H2,1-3H3;4-8H,1-3H3;4-6H,7H2,1-3H3;4-6H,1-3H3,(H,11,12,13).
What are the key properties of 1-tert-butylbenzimidazole;4-tert-butyl-1,3-benzodioxole;5-tert-butyl-2H-benzotriazole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydroisoindol-1-one;1-tert-butyl-3,4-dihydro-1,5-naphthyridin-2-one;(1-tert-butyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl)methanol;1-tert-butyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-6-one;1-tert-butyl-2,3-dihydropyrrolo[3,2-b]pyridine;2-(1-tert-butyl-3,4-dihydro-2H-quinolin-5-yl)-1,3-thiazole-4-carboxylic acid;1-tert-butyl-5-fluoro-6-isocyano-3,4-dihydro-2H-quinoline;5-tert-butyl-N-(2-methoxyethyl)-7,8-dihydro-6H-1,5-naphthyridine-2-carboxamide;6-tert-butyl-3-methyl-2H-indazole;1-tert-butyl-6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridine;4-tert-butylquinoline;8-tert-butyl-1,2,3,4-tetrahydroquinoline?
1-tert-butylbenzimidazole;4-tert-butyl-1,3-benzodioxole;5-tert-butyl-2H-benzotriazole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydroisoindol-1-one;1-tert-butyl-3,4-dihydro-1,5-naphthyridin-2-one;(1-tert-butyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl)methanol;1-tert-butyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-6-one;1-tert-butyl-2,3-dihydropyrrolo[3,2-b]pyridine;2-(1-tert-butyl-3,4-dihydro-2H-quinolin-5-yl)-1,3-thiazole-4-carboxylic acid;1-tert-butyl-5-fluoro-6-isocyano-3,4-dihydro-2H-quinoline;5-tert-butyl-N-(2-methoxyethyl)-7,8-dihydro-6H-1,5-naphthyridine-2-carboxamide;6-tert-butyl-3-methyl-2H-indazole;1-tert-butyl-6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridine;4-tert-butylquinoline;8-tert-butyl-1,2,3,4-tetrahydroquinoline has a molecular weight of 3415.70 g/mol, XLogP of 43.80, 8 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylbenzimidazole;4-tert-butyl-1,3-benzodioxole;5-tert-butyl-2H-benzotriazole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;6-tert-butyl-2,3-dihydroisoindol-1-one;1-tert-butyl-3,4-dihydro-1,5-naphthyridin-2-one;(1-tert-butyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl)methanol;1-tert-butyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-6-one;1-tert-butyl-2,3-dihydropyrrolo[3,2-b]pyridine;2-(1-tert-butyl-3,4-dihydro-2H-quinolin-5-yl)-1,3-thiazole-4-carboxylic acid;1-tert-butyl-5-fluoro-6-isocyano-3,4-dihydro-2H-quinoline;5-tert-butyl-N-(2-methoxyethyl)-7,8-dihydro-6H-1,5-naphthyridine-2-carboxamide;6-tert-butyl-3-methyl-2H-indazole;1-tert-butyl-6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridine;4-tert-butylquinoline;8-tert-butyl-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 163830210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).