cumene;methane;1-methyl-3-propan-2-ylindazole;3-propan-2-yl-1,2-benzoxazole;2-propan-2-ylpyridine

C40H56N4O — CID 158832700

IUPACcumene;methane;1-methyl-3-propan-2-ylindazole;3-propan-2-yl-1,2-benzoxazole;2-propan-2-ylpyridine
SMILESC.C.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1nn(C)c2ccccc12.CC(C)c1noc2ccccc12
InChIInChI=1S/C11H14N2.C10H11NO.C9H12.C8H11N.2CH4/c1-8(2)11-9-6-4-5-7-10(9)13(3)12-11;1-7(2)10-8-5-3-4-6-9(8)12-11-10;1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-9-8;;/h4-8H,1-3H3;3-7H,1-2H3;3-8H,1-2H3;3-7H,1-2H3;2*1H4
InChIKeyIXGBEAJFPGWPIL-UHFFFAOYSA-N
MW608.92 g/mol
LogP11.94
Rot. Bonds4

About cumene;methane;1-methyl-3-propan-2-ylindazole;3-propan-2-yl-1,2-benzoxazole;2-propan-2-ylpyridine

cumene;methane;1-methyl-3-propan-2-ylindazole;3-propan-2-yl-1,2-benzoxazole;2-propan-2-ylpyridine (PubChem CID 158832700) has the molecular formula C40H56N4O and a molecular weight of 608.92 g/mol. Its IUPAC name is cumene;methane;1-methyl-3-propan-2-ylindazole;3-propan-2-yl-1,2-benzoxazole;2-propan-2-ylpyridine.

Molecular Properties

Compound Namecumene;methane;1-methyl-3-propan-2-ylindazole;3-propan-2-yl-1,2-benzoxazole;2-propan-2-ylpyridine
PubChem CID158832700
Molecular FormulaC40H56N4O
Molecular Weight608.92 g/mol
Exact Mass608.45
IUPAC Namecumene;methane;1-methyl-3-propan-2-ylindazole;3-propan-2-yl-1,2-benzoxazole;2-propan-2-ylpyridine
SMILESC.C.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1nn(C)c2ccccc12.CC(C)c1noc2ccccc12
InChIInChI=1S/C11H14N2.C10H11NO.C9H12.C8H11N.2CH4/c1-8(2)11-9-6-4-5-7-10(9)13(3)12-11;1-7(2)10-8-5-3-4-6-9(8)12-11-10;1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-9-8;;/h4-8H,1-3H3;3-7H,1-2H3;3-8H,1-2H3;3-7H,1-2H3;2*1H4
InChIKeyIXGBEAJFPGWPIL-UHFFFAOYSA-N
XLogP11.94
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.92
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-fluoro-3-[1-[3-(5-fluoro-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 141745660
1-(3-aminobenzo[d]isoxazol-5-yl)-6-[4-(3-dimethylaminomethylpyridin-4-yl)-2-fluorophenyl]-7-fluoro-1H-indazole-3-carboxylicacid amide
CID 11519499
1-(3-aminobenzo[d]isoxazol-5-yl)-6-{4-[(3-dimethylaminopropyl)pyridin-4-ylamino]-2-fluorophenyl}-7-fluoro-1H-indazole-3-carboxamide
CID 11650704
3-{3-[4-(1,2-Benzisoxazol-3-yl)piperidyl]propyl}-2-methylindole
CID 13078389
1-(3-aminobenzo[d]isoxazol-5-yl)-7-fluoro-6-[2-fluoro-4-(methylpyridin-4-ylamino)phenyl]-1H-indazole-3-carboxamide
CID 24773379
1-(3-aminobenzo[d]isoxazol-5-yl)-6-{4-[(2-dimethylaminoethyl)pyridin-4-ylamino]-2-fluorophenyl}-7-fluoro-1H-indazole-3-carboxamide
CID 24773469
1-(3-aminobenzo[d]isoxazol-5-yl)-6-[4-(4-dimethylaminomethylpyridin-3-yl)-2-fluorophenyl]-7-fluoro-1H-indazole-3-carboxylicacid amide
CID 24773893
1H-Indazole-3-carboxamide, 1-(3-amino-1,2-benzisoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]-3-pyridinyl]-2-fluorophenyl]-7-fluoro-
CID 24773969
7-(4-Methyl-3-pyridinyl)-3-phenyl-1,2-benzoxazole
CID 71515497
5-fluoro-3-(1-(6-(1-methyl-1 H-pyrazol-4-yl)pyridazin-3-yl)piperidin-4-yl)benzo[d]isoxazole
CID 71585294
3,5-dimethyl-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,2-oxazole
CID 153521552
6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-1-methyl-6,7-dihydro-5H-indazol-4-one
CID 44441219

Frequently Asked Questions

What is the IUPAC name of cumene;methane;1-methyl-3-propan-2-ylindazole;3-propan-2-yl-1,2-benzoxazole;2-propan-2-ylpyridine?
The IUPAC name of cumene;methane;1-methyl-3-propan-2-ylindazole;3-propan-2-yl-1,2-benzoxazole;2-propan-2-ylpyridine (CID 158832700) is cumene;methane;1-methyl-3-propan-2-ylindazole;3-propan-2-yl-1,2-benzoxazole;2-propan-2-ylpyridine.
What is the SMILES notation for cumene;methane;1-methyl-3-propan-2-ylindazole;3-propan-2-yl-1,2-benzoxazole;2-propan-2-ylpyridine?
The canonical SMILES for cumene;methane;1-methyl-3-propan-2-ylindazole;3-propan-2-yl-1,2-benzoxazole;2-propan-2-ylpyridine is C.C.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1nn(C)c2ccccc12.CC(C)c1noc2ccccc12.
What is the InChIKey of cumene;methane;1-methyl-3-propan-2-ylindazole;3-propan-2-yl-1,2-benzoxazole;2-propan-2-ylpyridine?
The InChIKey is IXGBEAJFPGWPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2.C10H11NO.C9H12.C8H11N.2CH4/c1-8(2)11-9-6-4-5-7-10(9)13(3)12-11;1-7(2)10-8-5-3-4-6-9(8)12-11-10;1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-9-8;;/h4-8H,1-3H3;3-7H,1-2H3;3-8H,1-2H3;3-7H,1-2H3;2*1H4.
What are the key properties of cumene;methane;1-methyl-3-propan-2-ylindazole;3-propan-2-yl-1,2-benzoxazole;2-propan-2-ylpyridine?
cumene;methane;1-methyl-3-propan-2-ylindazole;3-propan-2-yl-1,2-benzoxazole;2-propan-2-ylpyridine has a molecular weight of 608.92 g/mol, XLogP of 11.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;methane;1-methyl-3-propan-2-ylindazole;3-propan-2-yl-1,2-benzoxazole;2-propan-2-ylpyridine is sourced from PubChem (CID 158832700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).