3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2H-indazole;2-tert-butylisoindole;3-tert-butyl-1H-isoindole;methane;2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-propan-2-yl-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one

C94H126N10O3 — CID 159915219

IUPAC3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2H-indazole;2-tert-butylisoindole;3-tert-butyl-1H-isoindole;methane;2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-propan-2-yl-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one
SMILESC.CC(C)(C)C1=NCc2ccccc21.CC(C)(C)C1CNc2ccccc21.CC(C)(C)C1Cc2ccccc2N1.CC(C)(C)c1[nH]nc2ccccc12.CC(C)(C)c1noc2ccccc12.CC(C)(C)n1cc2ccccc2c1.CC(C)N1CCc2ccccc2C1=O.CC(C)N1CCn2c(cccc2=O)C1
InChIInChI=1S/C12H15NO.C12H15N.C12H17N.C12H15N.C12H17N.C11H16N2O.C11H14N2.C11H13NO.CH4/c1-9(2)13-8-7-10-5-3-4-6-11(10)12(13)14;1-12(2,3)13-8-10-6-4-5-7-11(10)9-13;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-12(2,3)11-10-7-5-4-6-9(10)8-13-11;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-9(2)12-6-7-13-10(8-12)4-3-5-11(13)14;1-11(2,3)10-8-6-4-5-7-9(8)12-13-10;1-11(2,3)10-8-6-4-5-7-9(8)13-12-10;/h3-6,9H,7-8H2,1-2H3;4-9H,1-3H3;4-7,10,13H,8H2,1-3H3;4-7H,8H2,1-3H3;4-7,11,13H,8H2,1-3H3;3-5,9H,6-8H2,1-2H3;4-7H,1-3H3,(H,12,13);4-7H,1-3H3;1H4
InChIKeyNXRPWMZFZPEWMM-UHFFFAOYSA-N
MW1444.11 g/mol
LogP22.53
Rot. Bonds2

About 3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2H-indazole;2-tert-butylisoindole;3-tert-butyl-1H-isoindole;methane;2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-propan-2-yl-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one

3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2H-indazole;2-tert-butylisoindole;3-tert-butyl-1H-isoindole;methane;2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-propan-2-yl-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one (PubChem CID 159915219) has the molecular formula C94H126N10O3 and a molecular weight of 1444.11 g/mol. Its IUPAC name is 3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2H-indazole;2-tert-butylisoindole;3-tert-butyl-1H-isoindole;methane;2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-propan-2-yl-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2H-indazole;2-tert-butylisoindole;3-tert-butyl-1H-isoindole;methane;2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-propan-2-yl-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one
PubChem CID159915219
Molecular FormulaC94H126N10O3
Molecular Weight1444.11 g/mol
Exact Mass1443.00
IUPAC Name3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2H-indazole;2-tert-butylisoindole;3-tert-butyl-1H-isoindole;methane;2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-propan-2-yl-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one
SMILESC.CC(C)(C)C1=NCc2ccccc21.CC(C)(C)C1CNc2ccccc21.CC(C)(C)C1Cc2ccccc2N1.CC(C)(C)c1[nH]nc2ccccc12.CC(C)(C)c1noc2ccccc12.CC(C)(C)n1cc2ccccc2c1.CC(C)N1CCc2ccccc2C1=O.CC(C)N1CCn2c(cccc2=O)C1
InChIInChI=1S/C12H15NO.C12H15N.C12H17N.C12H15N.C12H17N.C11H16N2O.C11H14N2.C11H13NO.CH4/c1-9(2)13-8-7-10-5-3-4-6-11(10)12(13)14;1-12(2,3)13-8-10-6-4-5-7-11(10)9-13;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-12(2,3)11-10-7-5-4-6-9(10)8-13-11;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-9(2)12-6-7-13-10(8-12)4-3-5-11(13)14;1-11(2,3)10-8-6-4-5-7-9(8)12-13-10;1-11(2,3)10-8-6-4-5-7-9(8)13-12-10;/h3-6,9H,7-8H2,1-2H3;4-9H,1-3H3;4-7,10,13H,8H2,1-3H3;4-7H,8H2,1-3H3;4-7,11,13H,8H2,1-3H3;3-5,9H,6-8H2,1-2H3;4-7H,1-3H3,(H,12,13);4-7H,1-3H3;1H4
InChIKeyNXRPWMZFZPEWMM-UHFFFAOYSA-N
XLogP22.53
TPSA141.61 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001444.11
LogP ≤ 522.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2H-indazole;2-tert-butylisoindole;3-tert-butyl-1H-isoindole;methane;2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-propan-2-yl-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one with MolForge

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Related Compounds

3-(4-ethylphenyl)-5-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2,1-benzoxazole;5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-3-phenyl-2,1-benzoxazole
CID 69611621
6-[2-[6-(2-isoquinolin-1-ylpropyl)-2H-indazol-3-yl]propyl]-3-propan-2-yl-1,2-benzoxazole
CID 139571487
3-tert-butyl-1,2-benzoxazole;1-tert-butyl-2,3-dihydroindole;1-tert-butyl-3,4-dihydro-2H-quinoline;1-tert-butylindazole;3-tert-butyl-1H-indene;1-tert-butylindole;1-tert-butyl-3H-indol-2-one;ethane
CID 157143876
(10R,15S)-12-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-([1,2]oxazolo[5,4-c]pyridin-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(2H-pyrazolo[3,4-c]pyridin-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 157196770
3-methyl-1,2-benzoxazole;3-methyl-2H-indazole;3-methyl-1H-indole;toluene
CID 157368470
3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;2-tert-butylisoindole;methane;2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-propan-2-yl-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one
CID 158199220
5-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-1H-indazole;5-tert-butyl-3H-indene-1,2-dione;7-tert-butyl-3H-indene-1,2-dione;1-tert-butylindole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;3-tert-butyl-6-methyl-1,2-benzoxazole;3-tert-butyl-1-methylindole;3-tert-butyl-2-methyl-1H-indole
CID 158296089
1-methyl-3-propan-2-ylindazole;3-propan-2-yl-1,2-benzoxazole;3-propan-2-yl-2H-indazole;1-propan-2-ylisoquinoline
CID 158681454
1-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-3-methyl-3-quinazolin-4-ylbutan-1-one;(1S,5R)-N-[2-(3H-isoindol-1-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide;(1R,5S)-N-(2-isoquinolin-4-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide;(1R,5S)-N-(2-isoquinolin-5-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide;(1S,5R)-N-[2-(7-methyl-1,2-benzoxazol-3-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide;(1R,5S)-N-[2-(7-methyl-2H-indazol-3-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide;(1R,5S)-N-[2-(8-methylquinazolin-4-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 158855509
3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;2-tert-butylisoindole;2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-propan-2-yl-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one
CID 158894318
3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2H-indazole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylisoindole;3-tert-butyl-1H-isoindole
CID 159100123
2-[3-(2,2-dibenzylhydrazinyl)-6-methyl-2-oxopyrazin-1-yl]-N-[(3-methyl-1,2-benzoxazol-6-yl)methyl]acetamide;2-[3-(2,2-dibenzylhydrazinyl)-6-methyl-2-oxopyrazin-1-yl]-N-[(3-methyl-2H-indazol-5-yl)methyl]acetamide;2-[3-(2,2-dibenzylhydrazinyl)-6-methyl-2-oxopyrazin-1-yl]-N-[(3-methyl-2H-indazol-6-yl)methyl]acetamide;2-[3-(2,2-dibenzylhydrazinyl)-6-methyl-2-oxopyrazin-1-yl]-N-[(3-methyl-1H-indol-5-yl)methyl]acetamide;2-[3-(2,2-dibenzylhydrazinyl)-6-methyl-2-oxopyrazin-1-yl]-N-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl)methyl]acetamide
CID 159346565

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2H-indazole;2-tert-butylisoindole;3-tert-butyl-1H-isoindole;methane;2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-propan-2-yl-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one?
The IUPAC name of 3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2H-indazole;2-tert-butylisoindole;3-tert-butyl-1H-isoindole;methane;2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-propan-2-yl-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one (CID 159915219) is 3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2H-indazole;2-tert-butylisoindole;3-tert-butyl-1H-isoindole;methane;2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-propan-2-yl-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one.
What is the SMILES notation for 3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2H-indazole;2-tert-butylisoindole;3-tert-butyl-1H-isoindole;methane;2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-propan-2-yl-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one?
The canonical SMILES for 3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2H-indazole;2-tert-butylisoindole;3-tert-butyl-1H-isoindole;methane;2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-propan-2-yl-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one is C.CC(C)(C)C1=NCc2ccccc21.CC(C)(C)C1CNc2ccccc21.CC(C)(C)C1Cc2ccccc2N1.CC(C)(C)c1[nH]nc2ccccc12.CC(C)(C)c1noc2ccccc12.CC(C)(C)n1cc2ccccc2c1.CC(C)N1CCc2ccccc2C1=O.CC(C)N1CCn2c(cccc2=O)C1.
What is the InChIKey of 3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2H-indazole;2-tert-butylisoindole;3-tert-butyl-1H-isoindole;methane;2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-propan-2-yl-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one?
The InChIKey is NXRPWMZFZPEWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO.C12H15N.C12H17N.C12H15N.C12H17N.C11H16N2O.C11H14N2.C11H13NO.CH4/c1-9(2)13-8-7-10-5-3-4-6-11(10)12(13)14;1-12(2,3)13-8-10-6-4-5-7-11(10)9-13;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-12(2,3)11-10-7-5-4-6-9(10)8-13-11;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-9(2)12-6-7-13-10(8-12)4-3-5-11(13)14;1-11(2,3)10-8-6-4-5-7-9(8)12-13-10;1-11(2,3)10-8-6-4-5-7-9(8)13-12-10;/h3-6,9H,7-8H2,1-2H3;4-9H,1-3H3;4-7,10,13H,8H2,1-3H3;4-7H,8H2,1-3H3;4-7,11,13H,8H2,1-3H3;3-5,9H,6-8H2,1-2H3;4-7H,1-3H3,(H,12,13);4-7H,1-3H3;1H4.
What are the key properties of 3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2H-indazole;2-tert-butylisoindole;3-tert-butyl-1H-isoindole;methane;2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-propan-2-yl-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one?
3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2H-indazole;2-tert-butylisoindole;3-tert-butyl-1H-isoindole;methane;2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-propan-2-yl-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one has a molecular weight of 1444.11 g/mol, XLogP of 22.53, 2 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2H-indazole;2-tert-butylisoindole;3-tert-butyl-1H-isoindole;methane;2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-propan-2-yl-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one is sourced from PubChem (CID 159915219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).