2-tert-butyl-5,6-dimethyl-1H-benzimidazole;methane;1-methyl-2-propan-2-ylbenzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-quinolin-4-one

C60H85N9O2 — CID 158057381

IUPAC2-tert-butyl-5,6-dimethyl-1H-benzimidazole;methane;1-methyl-2-propan-2-ylbenzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-quinolin-4-one
SMILESC.C.C.C.CC(C)c1cc(=O)c2ccccc2[nH]1.CC(C)c1nc2ccccc2n1C.CC(C)c1nc2ccccc2o1.Cc1cc2nc(C(C)(C)C)[nH]c2cc1C.Cc1cnc2nc(C(C)C)[nH]c2c1
InChIInChI=1S/C13H18N2.C12H13NO.C11H14N2.C10H13N3.C10H11NO.4CH4/c1-8-6-10-11(7-9(8)2)15-12(14-10)13(3,4)5;1-8(2)11-7-12(14)9-5-3-4-6-10(9)13-11;1-8(2)11-12-9-6-4-5-7-10(9)13(11)3;1-6(2)9-12-8-4-7(3)5-11-10(8)13-9;1-7(2)10-11-8-5-3-4-6-9(8)12-10;;;;/h6-7H,1-5H3,(H,14,15);3-8H,1-2H3,(H,13,14);4-8H,1-3H3;4-6H,1-3H3,(H,11,12,13);3-7H,1-2H3;4*1H4
InChIKeyFKFJPFSXEHWVBI-UHFFFAOYSA-N
MW964.40 g/mol
LogP16.71
Rot. Bonds4

About 2-tert-butyl-5,6-dimethyl-1H-benzimidazole;methane;1-methyl-2-propan-2-ylbenzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-quinolin-4-one

2-tert-butyl-5,6-dimethyl-1H-benzimidazole;methane;1-methyl-2-propan-2-ylbenzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-quinolin-4-one (PubChem CID 158057381) has the molecular formula C60H85N9O2 and a molecular weight of 964.40 g/mol. Its IUPAC name is 2-tert-butyl-5,6-dimethyl-1H-benzimidazole;methane;1-methyl-2-propan-2-ylbenzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-quinolin-4-one.

Molecular Properties

Compound Name2-tert-butyl-5,6-dimethyl-1H-benzimidazole;methane;1-methyl-2-propan-2-ylbenzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-quinolin-4-one
PubChem CID158057381
Molecular FormulaC60H85N9O2
Molecular Weight964.40 g/mol
Exact Mass963.68
IUPAC Name2-tert-butyl-5,6-dimethyl-1H-benzimidazole;methane;1-methyl-2-propan-2-ylbenzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-quinolin-4-one
SMILESC.C.C.C.CC(C)c1cc(=O)c2ccccc2[nH]1.CC(C)c1nc2ccccc2n1C.CC(C)c1nc2ccccc2o1.Cc1cc2nc(C(C)(C)C)[nH]c2cc1C.Cc1cnc2nc(C(C)C)[nH]c2c1
InChIInChI=1S/C13H18N2.C12H13NO.C11H14N2.C10H13N3.C10H11NO.4CH4/c1-8-6-10-11(7-9(8)2)15-12(14-10)13(3,4)5;1-8(2)11-7-12(14)9-5-3-4-6-10(9)13-11;1-8(2)11-12-9-6-4-5-7-10(9)13(11)3;1-6(2)9-12-8-4-7(3)5-11-10(8)13-9;1-7(2)10-11-8-5-3-4-6-9(8)12-10;;;;/h6-7H,1-5H3,(H,14,15);3-8H,1-2H3,(H,13,14);4-8H,1-3H3;4-6H,1-3H3,(H,11,12,13);3-7H,1-2H3;4*1H4
InChIKeyFKFJPFSXEHWVBI-UHFFFAOYSA-N
XLogP16.71
TPSA146.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.40
LogP ≤ 516.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-tert-butyl-5,6-dimethyl-1H-benzimidazole;methane;1-methyl-2-propan-2-ylbenzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-quinolin-4-one with MolForge

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Related Compounds

(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 46893268
(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]-N-[3-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 58384795
methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]furo[3,2-b]quinoxalin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127043805
(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-ethanone
CID 59237076
US10022387, Example 12
CID 122447522
N-(1,3-benzoxazol-2-ylmethyl)-7-methyl-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carboxamide
CID 72188293
US10022387, Example 31
CID 122447507
US10022387, Example 34
CID 122447513
US9586949, Example 33
CID 122447514
US10022387, Example 44
CID 122447534
US10022387, Example 11
CID 122447553
US9586949, Example 4
CID 122447585

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5,6-dimethyl-1H-benzimidazole;methane;1-methyl-2-propan-2-ylbenzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-quinolin-4-one?
The IUPAC name of 2-tert-butyl-5,6-dimethyl-1H-benzimidazole;methane;1-methyl-2-propan-2-ylbenzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-quinolin-4-one (CID 158057381) is 2-tert-butyl-5,6-dimethyl-1H-benzimidazole;methane;1-methyl-2-propan-2-ylbenzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-quinolin-4-one.
What is the SMILES notation for 2-tert-butyl-5,6-dimethyl-1H-benzimidazole;methane;1-methyl-2-propan-2-ylbenzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-quinolin-4-one?
The canonical SMILES for 2-tert-butyl-5,6-dimethyl-1H-benzimidazole;methane;1-methyl-2-propan-2-ylbenzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-quinolin-4-one is C.C.C.C.CC(C)c1cc(=O)c2ccccc2[nH]1.CC(C)c1nc2ccccc2n1C.CC(C)c1nc2ccccc2o1.Cc1cc2nc(C(C)(C)C)[nH]c2cc1C.Cc1cnc2nc(C(C)C)[nH]c2c1.
What is the InChIKey of 2-tert-butyl-5,6-dimethyl-1H-benzimidazole;methane;1-methyl-2-propan-2-ylbenzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-quinolin-4-one?
The InChIKey is FKFJPFSXEHWVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2.C12H13NO.C11H14N2.C10H13N3.C10H11NO.4CH4/c1-8-6-10-11(7-9(8)2)15-12(14-10)13(3,4)5;1-8(2)11-7-12(14)9-5-3-4-6-10(9)13-11;1-8(2)11-12-9-6-4-5-7-10(9)13(11)3;1-6(2)9-12-8-4-7(3)5-11-10(8)13-9;1-7(2)10-11-8-5-3-4-6-9(8)12-10;;;;/h6-7H,1-5H3,(H,14,15);3-8H,1-2H3,(H,13,14);4-8H,1-3H3;4-6H,1-3H3,(H,11,12,13);3-7H,1-2H3;4*1H4.
What are the key properties of 2-tert-butyl-5,6-dimethyl-1H-benzimidazole;methane;1-methyl-2-propan-2-ylbenzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-quinolin-4-one?
2-tert-butyl-5,6-dimethyl-1H-benzimidazole;methane;1-methyl-2-propan-2-ylbenzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-quinolin-4-one has a molecular weight of 964.40 g/mol, XLogP of 16.71, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5,6-dimethyl-1H-benzimidazole;methane;1-methyl-2-propan-2-ylbenzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-quinolin-4-one is sourced from PubChem (CID 158057381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).