3,3-dimethyl-6-[4-[5-[5-[5-(2-methylpropyl)-1,3-oxazol-4-yl]-1H-imidazol-2-yl]-2-pyridinyl]phenyl]hexan-2-one

C29H34N4O2 — CID 118030449

IUPAC3,3-dimethyl-6-[4-[5-[5-[5-(2-methylpropyl)-1,3-oxazol-4-yl]-1H-imidazol-2-yl]-2-pyridinyl]phenyl]hexan-2-one
SMILESCC(=O)C(C)(C)CCCc1ccc(-c2ccc(-c3ncc(-c4ncoc4CC(C)C)[nH]3)cn2)cc1
InChIInChI=1S/C29H34N4O2/c1-19(2)15-26-27(32-18-35-26)25-17-31-28(33-25)23-12-13-24(30-16-23)22-10-8-21(9-11-22)7-6-14-29(4,5)20(3)34/h8-13,16-19H,6-7,14-15H2,1-5H3,(H,31,33)
InChIKeyOHPJOUVTLCQMBK-UHFFFAOYSA-N
MW470.62 g/mol
LogP6.93
Rot. Bonds10

About 3,3-dimethyl-6-[4-[5-[5-[5-(2-methylpropyl)-1,3-oxazol-4-yl]-1H-imidazol-2-yl]-2-pyridinyl]phenyl]hexan-2-one

3,3-dimethyl-6-[4-[5-[5-[5-(2-methylpropyl)-1,3-oxazol-4-yl]-1H-imidazol-2-yl]-2-pyridinyl]phenyl]hexan-2-one (PubChem CID 118030449) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 3,3-dimethyl-6-[4-[5-[5-[5-(2-methylpropyl)-1,3-oxazol-4-yl]-1H-imidazol-2-yl]-2-pyridinyl]phenyl]hexan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-6-[4-[5-[5-[5-(2-methylpropyl)-1,3-oxazol-4-yl]-1H-imidazol-2-yl]-2-pyridinyl]phenyl]hexan-2-one
PubChem CID118030449
Molecular FormulaC29H34N4O2
Molecular Weight470.62 g/mol
Exact Mass470.27
IUPAC Name3,3-dimethyl-6-[4-[5-[5-[5-(2-methylpropyl)-1,3-oxazol-4-yl]-1H-imidazol-2-yl]-2-pyridinyl]phenyl]hexan-2-one
SMILESCC(=O)C(C)(C)CCCc1ccc(-c2ccc(-c3ncc(-c4ncoc4CC(C)C)[nH]3)cn2)cc1
InChIInChI=1S/C29H34N4O2/c1-19(2)15-26-27(32-18-35-26)25-17-31-28(33-25)23-12-13-24(30-16-23)22-10-8-21(9-11-22)7-6-14-29(4,5)20(3)34/h8-13,16-19H,6-7,14-15H2,1-5H3,(H,31,33)
InChIKeyOHPJOUVTLCQMBK-UHFFFAOYSA-N
XLogP6.93
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.62
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-[4-[5-[5-[5-(2-methylpropyl)-1,3-oxazol-4-yl]-1H-imidazol-2-yl]-2-pyridinyl]phenyl]hexan-2-one?
The IUPAC name of 3,3-dimethyl-6-[4-[5-[5-[5-(2-methylpropyl)-1,3-oxazol-4-yl]-1H-imidazol-2-yl]-2-pyridinyl]phenyl]hexan-2-one (CID 118030449) is 3,3-dimethyl-6-[4-[5-[5-[5-(2-methylpropyl)-1,3-oxazol-4-yl]-1H-imidazol-2-yl]-2-pyridinyl]phenyl]hexan-2-one.
What is the SMILES notation for 3,3-dimethyl-6-[4-[5-[5-[5-(2-methylpropyl)-1,3-oxazol-4-yl]-1H-imidazol-2-yl]-2-pyridinyl]phenyl]hexan-2-one?
The canonical SMILES for 3,3-dimethyl-6-[4-[5-[5-[5-(2-methylpropyl)-1,3-oxazol-4-yl]-1H-imidazol-2-yl]-2-pyridinyl]phenyl]hexan-2-one is CC(=O)C(C)(C)CCCc1ccc(-c2ccc(-c3ncc(-c4ncoc4CC(C)C)[nH]3)cn2)cc1.
What is the InChIKey of 3,3-dimethyl-6-[4-[5-[5-[5-(2-methylpropyl)-1,3-oxazol-4-yl]-1H-imidazol-2-yl]-2-pyridinyl]phenyl]hexan-2-one?
The InChIKey is OHPJOUVTLCQMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2/c1-19(2)15-26-27(32-18-35-26)25-17-31-28(33-25)23-12-13-24(30-16-23)22-10-8-21(9-11-22)7-6-14-29(4,5)20(3)34/h8-13,16-19H,6-7,14-15H2,1-5H3,(H,31,33).
What are the key properties of 3,3-dimethyl-6-[4-[5-[5-[5-(2-methylpropyl)-1,3-oxazol-4-yl]-1H-imidazol-2-yl]-2-pyridinyl]phenyl]hexan-2-one?
3,3-dimethyl-6-[4-[5-[5-[5-(2-methylpropyl)-1,3-oxazol-4-yl]-1H-imidazol-2-yl]-2-pyridinyl]phenyl]hexan-2-one has a molecular weight of 470.62 g/mol, XLogP of 6.93, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-[4-[5-[5-[5-(2-methylpropyl)-1,3-oxazol-4-yl]-1H-imidazol-2-yl]-2-pyridinyl]phenyl]hexan-2-one is sourced from PubChem (CID 118030449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).